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Benzodioxoles

Aromatic organic heterocyclic compounds that consist of a benzene containing the methylenedioxy functional group; methylenedioxy functional groups have two oxygen atoms connected to a methylene bridge.

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1

2-[3,4-(Methylenedioxy)phenyl]ethylamine, 95%

CAS: 1484-85-1 Molecular Formula: C9H11NO2 Molecular Weight (g/mol): 165.192 MDL Number: MFCD00060509 InChI Key: RRIRDPSOCUCGBV-UHFFFAOYSA-N Synonym: homopiperonylamine,3,4-methylenedioxyphenethylamine,methylenedioxyphenethylamine,1,3-benzodioxole-5-ethanamine,2-1,3-benzodioxol-5-yl ethanamine,2-benzo d 1,3 dioxol-5-yl ethanamine,methylenedioxyphenylethylamine,benzo-1,3-dioxole-5-ethylamine,3,4-methylenedioxyphenyl ethylamine,phenethylamine, 3,4-methylenedioxy PubChem CID: 73874 IUPAC Name: 2-(1,3-benzodioxol-5-yl)ethanamine SMILES: C1OC2=C(O1)C=C(C=C2)CCN

PubChem CID 73874
CAS 1484-85-1
Molecular Weight (g/mol) 165.192
MDL Number MFCD00060509
SMILES C1OC2=C(O1)C=C(C=C2)CCN
Synonym homopiperonylamine,3,4-methylenedioxyphenethylamine,methylenedioxyphenethylamine,1,3-benzodioxole-5-ethanamine,2-1,3-benzodioxol-5-yl ethanamine,2-benzo d 1,3 dioxol-5-yl ethanamine,methylenedioxyphenylethylamine,benzo-1,3-dioxole-5-ethylamine,3,4-methylenedioxyphenyl ethylamine,phenethylamine, 3,4-methylenedioxy
IUPAC Name 2-(1,3-benzodioxol-5-yl)ethanamine
InChI Key RRIRDPSOCUCGBV-UHFFFAOYSA-N
Molecular Formula C9H11NO2
2

4',5'-Methylenedioxy-2'-nitroacetophenone, 96%

CAS: 56136-84-6 Molecular Formula: C9H7NO5 Molecular Weight (g/mol): 209.157 MDL Number: MFCD00053045 InChI Key: BQONDGIXVHVIIR-UHFFFAOYSA-N Synonym: 1-6-nitro-1,3-benzodioxol-5-yl ethanone,4',5'-methylenedioxy-2'-nitroacetophenone,4,5-methylenedioxy-2-nitroacetophenone,1-6-nitrobenzo d 1,3 dioxol-5-yl ethanone,1-6-nitro-1,3-benzodioxol-5-yl ethan-1-one,1-6-nitro-2h-1,3-benzodioxol-5-yl ethan-1-one,1-6-nitro-2h-1,3-benzodioxol-5-yl ethanone,5-acetyl-6-nitro-1,3-benzodioxole,4.5-methylenedioxy-2-nitroacetophenone,5-acetyl-6-nitro-2h-benzo d 1,3-dioxolene PubChem CID: 92022 IUPAC Name: 1-(6-nitro-1,3-benzodioxol-5-yl)ethanone SMILES: CC(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2

PubChem CID 92022
CAS 56136-84-6
Molecular Weight (g/mol) 209.157
MDL Number MFCD00053045
SMILES CC(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2
Synonym 1-6-nitro-1,3-benzodioxol-5-yl ethanone,4',5'-methylenedioxy-2'-nitroacetophenone,4,5-methylenedioxy-2-nitroacetophenone,1-6-nitrobenzo d 1,3 dioxol-5-yl ethanone,1-6-nitro-1,3-benzodioxol-5-yl ethan-1-one,1-6-nitro-2h-1,3-benzodioxol-5-yl ethan-1-one,1-6-nitro-2h-1,3-benzodioxol-5-yl ethanone,5-acetyl-6-nitro-1,3-benzodioxole,4.5-methylenedioxy-2-nitroacetophenone,5-acetyl-6-nitro-2h-benzo d 1,3-dioxolene
IUPAC Name 1-(6-nitro-1,3-benzodioxol-5-yl)ethanone
InChI Key BQONDGIXVHVIIR-UHFFFAOYSA-N
Molecular Formula C9H7NO5
3

4-(3,4-Methylenedioxy)phenyl-2-butanone, 98%

CAS: 55418-52-5 Molecular Formula: C11H12O3 Molecular Weight (g/mol): 192.214 MDL Number: MFCD00016910 InChI Key: TZJLGGWGVLADDN-UHFFFAOYSA-N Synonym: piperonyl acetone,piperonylacetone,4-3,4-methylenedioxyphenyl-2-butanone,4-1,3-benzodioxol-5-yl-2-butanone,4-1,3-benzodioxol-5-yl butan-2-one,2-butanone, 4-1,3-benzodioxol-5-yl,unii-081vvc9h34,fema no. 2701,3,4-methylenedioxybenzylacetone,4-benzo d 1,3 dioxol-5-yl butan-2-one PubChem CID: 62098 IUPAC Name: 4-(1,3-benzodioxol-5-yl)butan-2-one SMILES: CC(=O)CCC1=CC2=C(C=C1)OCO2

PubChem CID 62098
CAS 55418-52-5
Molecular Weight (g/mol) 192.214
MDL Number MFCD00016910
SMILES CC(=O)CCC1=CC2=C(C=C1)OCO2
Synonym piperonyl acetone,piperonylacetone,4-3,4-methylenedioxyphenyl-2-butanone,4-1,3-benzodioxol-5-yl-2-butanone,4-1,3-benzodioxol-5-yl butan-2-one,2-butanone, 4-1,3-benzodioxol-5-yl,unii-081vvc9h34,fema no. 2701,3,4-methylenedioxybenzylacetone,4-benzo d 1,3 dioxol-5-yl butan-2-one
IUPAC Name 4-(1,3-benzodioxol-5-yl)butan-2-one
InChI Key TZJLGGWGVLADDN-UHFFFAOYSA-N
Molecular Formula C11H12O3
4

5-(2-Chloroethyl)-1,3-benzodioxole, ≥97%, Thermo Scientific™

CAS: 23808-46-0 Molecular Formula: C9H9ClO2 Molecular Weight (g/mol): 184.619 MDL Number: MFCD08435910 InChI Key: YFVIYUCTLBXCMJ-UHFFFAOYSA-N Synonym: 5-2-chloroethyl-1,3-benzodioxole,5-2-chloroethyl-2h-1,3-benzodioxole,1,3-benzodioxole,5-2-chloroethyl,4-2-chloroethyl-1,2-methylenedioxybenzene,5-2-chloroethyl-2h-benzo d 1,3-dioxolene PubChem CID: 15815969 IUPAC Name: 5-(2-chloroethyl)-1,3-benzodioxole SMILES: C1OC2=C(O1)C=C(C=C2)CCCl

PubChem CID 15815969
CAS 23808-46-0
Molecular Weight (g/mol) 184.619
MDL Number MFCD08435910
SMILES C1OC2=C(O1)C=C(C=C2)CCCl
Synonym 5-2-chloroethyl-1,3-benzodioxole,5-2-chloroethyl-2h-1,3-benzodioxole,1,3-benzodioxole,5-2-chloroethyl,4-2-chloroethyl-1,2-methylenedioxybenzene,5-2-chloroethyl-2h-benzo d 1,3-dioxolene
IUPAC Name 5-(2-chloroethyl)-1,3-benzodioxole
InChI Key YFVIYUCTLBXCMJ-UHFFFAOYSA-N
Molecular Formula C9H9ClO2
5

2-(1,3-Benzodioxol-5-yl)ethanol, ≥97%, Thermo Scientific™

CAS: 6006-82-2 Molecular Formula: C9H10O3 Molecular Weight (g/mol): 166.176 MDL Number: MFCD00666033 InChI Key: JADSGOFBFPTCHG-UHFFFAOYSA-N Synonym: 2-benzo d 1,3 dioxol-5-yl ethanol,2-2h-1,3-benzodioxol-5-yl ethan-1-ol,3,4-methylenedioxy phenethyl alcohol,2-1,3-benzodioxol-5-yl ethanol,1,3-benzodioxole-5-ethanol,homopiperonyl alcohol,3,4-methylenedioxyphenethyl alcohol,2-1,3-benzodioxol-5-yl-ethanol,2-2h-1,3-benzodioxol-5-yl ethanol,benzodioxolylethanol PubChem CID: 2759846 IUPAC Name: 2-(1,3-benzodioxol-5-yl)ethanol SMILES: C1OC2=C(O1)C=C(C=C2)CCO

PubChem CID 2759846
CAS 6006-82-2
Molecular Weight (g/mol) 166.176
MDL Number MFCD00666033
SMILES C1OC2=C(O1)C=C(C=C2)CCO
Synonym 2-benzo d 1,3 dioxol-5-yl ethanol,2-2h-1,3-benzodioxol-5-yl ethan-1-ol,3,4-methylenedioxy phenethyl alcohol,2-1,3-benzodioxol-5-yl ethanol,1,3-benzodioxole-5-ethanol,homopiperonyl alcohol,3,4-methylenedioxyphenethyl alcohol,2-1,3-benzodioxol-5-yl-ethanol,2-2h-1,3-benzodioxol-5-yl ethanol,benzodioxolylethanol
IUPAC Name 2-(1,3-benzodioxol-5-yl)ethanol
InChI Key JADSGOFBFPTCHG-UHFFFAOYSA-N
Molecular Formula C9H10O3
6

1-(1,3-Benzodioxol-5-yl)-2-bromoethan-1-one, Thermo Scientific™

CAS: 40288-65-1 Molecular Formula: C9H7BrO3 Molecular Weight (g/mol): 243.056 InChI Key: QBXCVQVFPVXAGS-UHFFFAOYSA-N PubChem CID: 243777 IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-bromoethanone SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)CBr

PubChem CID 243777
CAS 40288-65-1
Molecular Weight (g/mol) 243.056
SMILES C1OC2=C(O1)C=C(C=C2)C(=O)CBr
IUPAC Name 1-(1,3-benzodioxol-5-yl)-2-bromoethanone
InChI Key QBXCVQVFPVXAGS-UHFFFAOYSA-N
Molecular Formula C9H7BrO3
7

2'-Phenoxymethanesulfonanilide, TRC

CAS: 51765-51-6 Molecular Formula: C13 H13 N O3 S Molecular Weight (g/mol): 263.31 Synonym: N-(2-Phenoxyphenyl)methanesulphonamide,Nimesulide Imp. B (EP) IUPAC Name: N-(2-phenoxyphenyl)methanesulfonamide SMILES: CS(=O)(=O)Nc1ccccc1Oc2ccccc2

CAS 51765-51-6
Molecular Weight (g/mol) 263.31
SMILES CS(=O)(=O)Nc1ccccc1Oc2ccccc2
Synonym N-(2-Phenoxyphenyl)methanesulphonamide,Nimesulide Imp. B (EP)
IUPAC Name N-(2-phenoxyphenyl)methanesulfonamide
Molecular Formula C13 H13 N O3 S
8

5,6-Methylenedioxy-2-aminoindane, TRC

CAS: 132741-81-2 Molecular Formula: C10 H11 N O2 Molecular Weight (g/mol): 177.2 Synonym: MDAI,5,6-Methylenedioxy-2-aminoindane IUPAC Name: 6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-amine SMILES: NC1Cc2cc3OCOc3cc2C1

CAS 132741-81-2
Molecular Weight (g/mol) 177.2
SMILES NC1Cc2cc3OCOc3cc2C1
Synonym MDAI,5,6-Methylenedioxy-2-aminoindane
IUPAC Name 6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-amine
Molecular Formula C10 H11 N O2
9

2-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)acetonitrile, TRC

CAS: 68119-31-3 Molecular Formula: C9H5NO2F2 Molecular Weight (g/mol): 197.14 SMILES: FC1(F)Oc2ccc(CC#N)cc2O1

CAS 68119-31-3
Molecular Weight (g/mol) 197.14
SMILES FC1(F)Oc2ccc(CC#N)cc2O1
Molecular Formula C9H5NO2F2
10

1-(2H-1,3-benzodioxol-5-yl)propan-2-ol, TRC

CAS: 6974-61-4 Molecular Formula: C10H12O3 Molecular Weight (g/mol): 180.2 Synonym: 1,3-Benzodioxole-5-ethanol, α-methyl-,Phenethyl alcohol, α-methyl-3,4-(methylenedioxy)- (6CI,8CI),α-Methyl-1,3-benzodioxole-5-ethanol,1-(Benzo[1,3]dioxol-5-yl)-2-propanol,1-[3,4-(Methylenedioxy)phenyl]-2-propanol,3-(1,3-Benzodioxol-5-yl)propan-2-ol,NSC 15666,1-(3,4-Methylenedioxyphenyl)propan-2-ol IUPAC Name: 1-(1,3-benzodioxol-5-yl)propan-2-ol SMILES: CC(O)Cc1ccc2OCOc2c1

CAS 6974-61-4
Molecular Weight (g/mol) 180.2
SMILES CC(O)Cc1ccc2OCOc2c1
Synonym 1,3-Benzodioxole-5-ethanol, α-methyl-,Phenethyl alcohol, α-methyl-3,4-(methylenedioxy)- (6CI,8CI),α-Methyl-1,3-benzodioxole-5-ethanol,1-(Benzo[1,3]dioxol-5-yl)-2-propanol,1-[3,4-(Methylenedioxy)phenyl]-2-propanol,3-(1,3-Benzodioxol-5-yl)propan-2-ol,NSC 15666,1-(3,4-Methylenedioxyphenyl)propan-2-ol
IUPAC Name 1-(1,3-benzodioxol-5-yl)propan-2-ol
Molecular Formula C10H12O3
11

5-(4-Methyl-1,3-dioxolan-2-yl)-1,3-benzodioxole, TRC

CAS: 61683-99-6 Molecular Formula: C11 H12 O4 Molecular Weight (g/mol): 208.211 Synonym: 1,3-Benzodioxole, 5-(4-methyl-1,3-dioxolan-2-yl)- (9CI, ACI),1,3-Dioxolane, 4-methyl-2-(3,4-methylenedioxyphenyl)- (6CI),5-(4-Methyl-1,3-dioxolan-2-yl)-1,3-benzodioxole (ACI),NSC 406081,Piperonal propylene glycol acetal IUPAC Name: 5-(4-methyl-1,3-dioxolan-2-yl)-1,3-benzodioxole SMILES: CC1COC(O1)c2ccc3OCOc3c2

CAS 61683-99-6
Molecular Weight (g/mol) 208.211
SMILES CC1COC(O1)c2ccc3OCOc3c2
Synonym 1,3-Benzodioxole, 5-(4-methyl-1,3-dioxolan-2-yl)- (9CI, ACI),1,3-Dioxolane, 4-methyl-2-(3,4-methylenedioxyphenyl)- (6CI),5-(4-Methyl-1,3-dioxolan-2-yl)-1,3-benzodioxole (ACI),NSC 406081,Piperonal propylene glycol acetal
IUPAC Name 5-(4-methyl-1,3-dioxolan-2-yl)-1,3-benzodioxole
Molecular Formula C11 H12 O4
12

Sesamol, 98%

CAS: 533-31-3 Molecular Formula: C7H6O3 Molecular Weight (g/mol): 138.122 MDL Number: MFCD00005827 InChI Key: LUSZGTFNYDARNI-UHFFFAOYSA-N Synonym: sesamol,3,4-methylenedioxy phenol,5-hydroxy-1,3-benzodioxole,3,4-methylenedioxyphenol,2h-1,3-benzodioxol-5-ol,3,4-methylendioxyphenol,methylene ether of oxyhydroquinone,phenol, 3,4-methylenedioxy,5-benzodioxolol,unii-94iea0nv89 PubChem CID: 68289 ChEBI: CHEBI:9126 IUPAC Name: 1,3-benzodioxol-5-ol SMILES: C1OC2=C(O1)C=C(C=C2)O

PubChem CID 68289
CAS 533-31-3
Molecular Weight (g/mol) 138.122
ChEBI CHEBI:9126
MDL Number MFCD00005827
SMILES C1OC2=C(O1)C=C(C=C2)O
Synonym sesamol,3,4-methylenedioxy phenol,5-hydroxy-1,3-benzodioxole,3,4-methylenedioxyphenol,2h-1,3-benzodioxol-5-ol,3,4-methylendioxyphenol,methylene ether of oxyhydroquinone,phenol, 3,4-methylenedioxy,5-benzodioxolol,unii-94iea0nv89
IUPAC Name 1,3-benzodioxol-5-ol
InChI Key LUSZGTFNYDARNI-UHFFFAOYSA-N
Molecular Formula C7H6O3
13

3,4-(Methylenedioxy)phenylglyoxal hydrate, 97%, dry wt basis

CAS: 65709-23-1 Molecular Formula: C9H6O4 Molecular Weight (g/mol): 178.14 MDL Number: MFCD03411518 InChI Key: OUCBKIWZWGSDJL-UHFFFAOYSA-N Synonym: 3,4-methylenedioxyphenylglyoxal hydrate,2-benzo d 1,3 dioxol-5-yl-2-oxoacetaldehyde hydrate,3,4-methylenedioxy phenylglyoxal hydrate,2-2h-1,3-benzodioxol-5-yl-2-oxoacetaldehyde hydrate,pubchem12143,benzo d 1,3 dioxole-5-glyoxal hydrate,2-1,3-benzodioxol-5-yl-2-oxoacetaldehyde hydrate,2-1,3-benzodioxol-5-yl-2-oxidanylidene-ethanal hydrate,2-2h-benzo 3,4-d 1,3-dioxolan-5-yl-2-oxoethanal, hydrate PubChem CID: 15608490 IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-oxoacetaldehyde;hydrate SMILES: O=CC(=O)C1=CC2=C(OCO2)C=C1

PubChem CID 15608490
CAS 65709-23-1
Molecular Weight (g/mol) 178.14
MDL Number MFCD03411518
SMILES O=CC(=O)C1=CC2=C(OCO2)C=C1
Synonym 3,4-methylenedioxyphenylglyoxal hydrate,2-benzo d 1,3 dioxol-5-yl-2-oxoacetaldehyde hydrate,3,4-methylenedioxy phenylglyoxal hydrate,2-2h-1,3-benzodioxol-5-yl-2-oxoacetaldehyde hydrate,pubchem12143,benzo d 1,3 dioxole-5-glyoxal hydrate,2-1,3-benzodioxol-5-yl-2-oxoacetaldehyde hydrate,2-1,3-benzodioxol-5-yl-2-oxidanylidene-ethanal hydrate,2-2h-benzo 3,4-d 1,3-dioxolan-5-yl-2-oxoethanal, hydrate
IUPAC Name 2-(1,3-benzodioxol-5-yl)-2-oxoacetaldehyde;hydrate
InChI Key OUCBKIWZWGSDJL-UHFFFAOYSA-N
Molecular Formula C9H6O4
14

Piperonyl butoxide, tech. 90%

CAS: 51-03-6 Molecular Formula: C19H30O5 Molecular Weight (g/mol): 338.44 MDL Number: MFCD00005842 InChI Key: FIPWRIJSWJWJAI-UHFFFAOYSA-N Synonym: piperonyl butoxide,butacide,butocide,ethanol butoxide,pyrenone 606,piperonylbutoxide,6-propylpiperonyl butyl diethylene glycol ether,butyl carbitol 6-propylpiperonyl ether,5-2-2-butoxyethoxy ethoxy methyl-6-propylbenzo d 1,3 dioxole,butoxide synergist PubChem CID: 5794 ChEBI: CHEBI:32687 SMILES: CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC

PubChem CID 5794
CAS 51-03-6
Molecular Weight (g/mol) 338.44
ChEBI CHEBI:32687
MDL Number MFCD00005842
SMILES CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC
Synonym piperonyl butoxide,butacide,butocide,ethanol butoxide,pyrenone 606,piperonylbutoxide,6-propylpiperonyl butyl diethylene glycol ether,butyl carbitol 6-propylpiperonyl ether,5-2-2-butoxyethoxy ethoxy methyl-6-propylbenzo d 1,3 dioxole,butoxide synergist
InChI Key FIPWRIJSWJWJAI-UHFFFAOYSA-N
Molecular Formula C19H30O5
15

3,4-(Methylenedioxy)phenylacetonitrile, 98+%

CAS: 4439-02-5 Molecular Formula: C9H7NO2 Molecular Weight (g/mol): 161.16 MDL Number: MFCD00005835 InChI Key: ZQPBOYASBNAXOZ-UHFFFAOYSA-N Synonym: 3,4-methylenedioxy phenylacetonitrile,1,3-benzodioxole-5-acetonitrile,3,4-methylenedioxyphenylacetonitrile,2-benzo d 1,3 dioxol-5-yl acetonitrile,3,4-methylenedioxybenzyl cyanide,2-2h-1,3-benzodioxol-5-yl acetonitrile,1,3-benzodioxol-5-ylacetonitrile,2-1,3-benzodioxol-5-yl acetonitrile,3,4-methylenedioxybenzylcyanide,homopiperonylonitrile PubChem CID: 78178 IUPAC Name: 2-(1,3-benzodioxol-5-yl)acetonitrile SMILES: C1OC2=C(O1)C=C(C=C2)CC#N

PubChem CID 78178
CAS 4439-02-5
Molecular Weight (g/mol) 161.16
MDL Number MFCD00005835
SMILES C1OC2=C(O1)C=C(C=C2)CC#N
Synonym 3,4-methylenedioxy phenylacetonitrile,1,3-benzodioxole-5-acetonitrile,3,4-methylenedioxyphenylacetonitrile,2-benzo d 1,3 dioxol-5-yl acetonitrile,3,4-methylenedioxybenzyl cyanide,2-2h-1,3-benzodioxol-5-yl acetonitrile,1,3-benzodioxol-5-ylacetonitrile,2-1,3-benzodioxol-5-yl acetonitrile,3,4-methylenedioxybenzylcyanide,homopiperonylonitrile
IUPAC Name 2-(1,3-benzodioxol-5-yl)acetonitrile
InChI Key ZQPBOYASBNAXOZ-UHFFFAOYSA-N
Molecular Formula C9H7NO2