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Phenanthrenes and derivatives

Polycyclic aromatic hydrocarbon compounds that consist of fourteen carbon atoms and ten hydrogen atoms fused into three benzene rings. Includes compounds that are derived from phenanthrenes.

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1

2-Hydroxychrysene, TRC

CAS: 65945-06-4 Molecular Formula: C18H12O Molecular Weight (g/mol): 244.29 Synonym: 2-Chrysenol SMILES: OC1=CC(C=CC2=C3C=CC4=CC=CC=C24)=C3C=C1

CAS 65945-06-4
Molecular Weight (g/mol) 244.29
SMILES OC1=CC(C=CC2=C3C=CC4=CC=CC=C24)=C3C=C1
Synonym 2-Chrysenol
Molecular Formula C18H12O
2

Fullerene powder, mixed refined, typically 70% C{60}, 28% C{70}, higher 2%

CAS: 99685-96-8 Molecular Formula: C60 Molecular Weight (g/mol): 720.66 MDL Number: MFCD00282904 InChI Key: XMWRBQBLMFGWIX-UHFFFAOYSA-N Synonym: fullerene,buckminsterfullerene,buckyball,fullerene 60,60 fullerene,footballene,fullerene-c60,5,6 fullerene-c60-ih PubChem CID: 123591 ChEBI: CHEBI:33128 IUPAC Name: (C\{60}-I\{h})[5,6]fullerene SMILES: C12=C3C4=C5C1=C1C6=C7C2=C2C8=C3C3=C9C4=C4C%10=C5C5=C1C1=C6C6=C%11C7=C2C2=C7C8=C3C3=C8C9=C4C4=C9C%10=C5C5=C1C1=C6C6=C%11C2=C2C7=C3C3=C8C4=C4C9=C5C1=C1C6=C2C3=C41

PubChem CID 123591
CAS 99685-96-8
Molecular Weight (g/mol) 720.66
ChEBI CHEBI:33128
MDL Number MFCD00282904
SMILES C12=C3C4=C5C1=C1C6=C7C2=C2C8=C3C3=C9C4=C4C%10=C5C5=C1C1=C6C6=C%11C7=C2C2=C7C8=C3C3=C8C9=C4C4=C9C%10=C5C5=C1C1=C6C6=C%11C2=C2C7=C3C3=C8C4=C4C9=C5C1=C1C6=C2C3=C41
Synonym fullerene,buckminsterfullerene,buckyball,fullerene 60,60 fullerene,footballene,fullerene-c60,5,6 fullerene-c60-ih
IUPAC Name (C\{60}-I\{h})[5,6]fullerene
InChI Key XMWRBQBLMFGWIX-UHFFFAOYSA-N
Molecular Formula C60
5

Perfluoro(tetradecahydrophenanthrene), mixture of isomers, Thermo Scientific Chemicals

CAS: 306-91-2 Molecular Formula: C14F24 Molecular Weight (g/mol): 624.116 MDL Number: MFCD00042596 InChI Key: QKENRHXGDUPTEM-UHFFFAOYSA-N Synonym: perfluorophenanthrene,perfluoroperhydrophenanthrene,flutec pp11,perfluoro perhydrophenanthrene,tetracosafluorotetradecahydrophenanthrene,phenanthrene, tetracosafluorotetradecahydro,phenanthrene, 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,10,10,10a-tetracosafluorotetradecahydro,flutec tm pp11 r,acmc-1clkp,dsstox_cid_27029 PubChem CID: 78972 ChEBI: CHEBI:39423 IUPAC Name: 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,10,10,10a-tetracosafluorophenanthrene SMILES: C12(C3(C(C(C(C1(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(C(C(C(C3(F)F)(F)F)(F)F)(F)F)F)F)F

PubChem CID 78972
CAS 306-91-2
Molecular Weight (g/mol) 624.116
ChEBI CHEBI:39423
MDL Number MFCD00042596
SMILES C12(C3(C(C(C(C1(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(C(C(C(C3(F)F)(F)F)(F)F)(F)F)F)F)F
Synonym perfluorophenanthrene,perfluoroperhydrophenanthrene,flutec pp11,perfluoro perhydrophenanthrene,tetracosafluorotetradecahydrophenanthrene,phenanthrene, tetracosafluorotetradecahydro,phenanthrene, 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,10,10,10a-tetracosafluorotetradecahydro,flutec tm pp11 r,acmc-1clkp,dsstox_cid_27029
IUPAC Name 1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9,10,10,10a-tetracosafluorophenanthrene
InChI Key QKENRHXGDUPTEM-UHFFFAOYSA-N
Molecular Formula C14F24
7

Benzo[ghi]perylene, 98+%

CAS: 191-24-2 Molecular Formula: C22H12 Molecular Weight (g/mol): 276.33 MDL Number: MFCD00004135 InChI Key: GYFAGKUZYNFMBN-UHFFFAOYSA-N Synonym: benzo ghi perylene,1,12-benzoperylene,1,12-benzperylene,benzo g,h,i perylene,benzo ghi pyrilene,benzo-1,12-perylene,unii-5zme2e2q9l,ccris 784 PubChem CID: 9117 ChEBI: CHEBI:34568 SMILES: C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2

PubChem CID 9117
CAS 191-24-2
Molecular Weight (g/mol) 276.33
ChEBI CHEBI:34568
MDL Number MFCD00004135
SMILES C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2
Synonym benzo ghi perylene,1,12-benzoperylene,1,12-benzperylene,benzo g,h,i perylene,benzo ghi pyrilene,benzo-1,12-perylene,unii-5zme2e2q9l,ccris 784
InChI Key GYFAGKUZYNFMBN-UHFFFAOYSA-N
Molecular Formula C22H12
8

(+)-Dehydroabietylamine hydrochloride

CAS: 16496-99-4 Molecular Formula: C20H32ClN Molecular Weight (g/mol): 321.93 MDL Number: MFCD06795849 InChI Key: CVPQLGCAWUAYPF-UHFFFAOYNA-N Synonym: leelamine hydrochloride,dehydroabiethylamine hydrochloride,+-dehydroabietylamine,lylamine hydrochloride,nsc 2955 hydrochloride,+-dehydroabietylamine hydrochloride,+-dehydroabiethylamine hydrochloride,abieta-8,11,13-trien-18-amine-hydrogen chloride 1/1,13-isopropyl-podocarpa-8,11,13-trien-15-amine hydrochloride,1r,4as,10ar-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl methanamine hydrochloride PubChem CID: 16759156 IUPAC Name: [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;hydrochloride SMILES: Cl.CC(C)C1=CC2=C(C=C1)C1(C)CCCC(C)(CN)C1CC2

PubChem CID 16759156
CAS 16496-99-4
Molecular Weight (g/mol) 321.93
MDL Number MFCD06795849
SMILES Cl.CC(C)C1=CC2=C(C=C1)C1(C)CCCC(C)(CN)C1CC2
Synonym leelamine hydrochloride,dehydroabiethylamine hydrochloride,+-dehydroabietylamine,lylamine hydrochloride,nsc 2955 hydrochloride,+-dehydroabietylamine hydrochloride,+-dehydroabiethylamine hydrochloride,abieta-8,11,13-trien-18-amine-hydrogen chloride 1/1,13-isopropyl-podocarpa-8,11,13-trien-15-amine hydrochloride,1r,4as,10ar-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl methanamine hydrochloride
IUPAC Name [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;hydrochloride
InChI Key CVPQLGCAWUAYPF-UHFFFAOYNA-N
Molecular Formula C20H32ClN
9

3-Hydroxychrysene, TRC

CAS: 63019-39-6 Molecular Formula: C18 H12 O Molecular Weight (g/mol): 244.29 Synonym: 3-Chrysenol; IUPAC Name: chrysen-3-ol SMILES: Oc1ccc2ccc3c4ccccc4ccc3c2c1

CAS 63019-39-6
Molecular Weight (g/mol) 244.29
SMILES Oc1ccc2ccc3c4ccccc4ccc3c2c1
Synonym 3-Chrysenol;
IUPAC Name chrysen-3-ol
Molecular Formula C18 H12 O
10

4-Hydroxychrysene, TRC

CAS: 63019-40-9 Molecular Formula: C18H12O Molecular Weight (g/mol): 244.29 Synonym: 4-Chrysenol IUPAC Name: chrysen-4-ol SMILES: Oc1cccc2ccc3c4ccccc4ccc3c12

CAS 63019-40-9
Molecular Weight (g/mol) 244.29
SMILES Oc1cccc2ccc3c4ccccc4ccc3c12
Synonym 4-Chrysenol
IUPAC Name chrysen-4-ol
Molecular Formula C18H12O
11

3-Phenanthrol, TRC

CAS: 605-87-8 Molecular Formula: C14 H10 O Molecular Weight (g/mol): 194.23 Synonym: 3-Phenanthrenol,3-Hydroxyphenanthrene,NSC 30984; IUPAC Name: phenanthren-3-ol SMILES: Oc1ccc2ccc3ccccc3c2c1

CAS 605-87-8
Molecular Weight (g/mol) 194.23
SMILES Oc1ccc2ccc3ccccc3c2c1
Synonym 3-Phenanthrenol,3-Hydroxyphenanthrene,NSC 30984;
IUPAC Name phenanthren-3-ol
Molecular Formula C14 H10 O
12

1-Methyl Chrysene, TRC

CAS: 3351-28-8 Molecular Formula: C19 H14 Molecular Weight (g/mol): 242.31 Synonym: Chrysene, 1-methyl-,1-Methylchrysene IUPAC Name: 1-methylchrysene SMILES: Cc1cccc2c1ccc3c4ccccc4ccc23

CAS 3351-28-8
Molecular Weight (g/mol) 242.31
SMILES Cc1cccc2c1ccc3c4ccccc4ccc23
Synonym Chrysene, 1-methyl-,1-Methylchrysene
IUPAC Name 1-methylchrysene
Molecular Formula C19 H14
13

1-Phenanthrol, TRC

CAS: 2433-56-9 Molecular Formula: C14 H10 O Molecular Weight (g/mol): 194.23 Synonym: 1-Phenanthrenol (9CI, ACI),1-Phenanthrol (6CI, 7CI, 8CI),1-Hydroxyphenanthrene,NSC 44471 IUPAC Name: phenanthren-1-ol SMILES: Oc1cccc2c1ccc3ccccc23

CAS 2433-56-9
Molecular Weight (g/mol) 194.23
SMILES Oc1cccc2c1ccc3ccccc23
Synonym 1-Phenanthrenol (9CI, ACI),1-Phenanthrol (6CI, 7CI, 8CI),1-Hydroxyphenanthrene,NSC 44471
IUPAC Name phenanthren-1-ol
Molecular Formula C14 H10 O
14

9-Phenanthrol, TRC

CAS: 484-17-3 Molecular Formula: C14 H10 O Molecular Weight (g/mol): 194.23 Synonym: 9-Phenanthrenol (9CI, ACI),9-Phenanthrol (6CI, 7CI, 8CI),9-Hydroxyphenanthrene,NSC 50554 IUPAC Name: phenanthren-9-ol SMILES: Oc1cc2ccccc2c3ccccc13

CAS 484-17-3
Molecular Weight (g/mol) 194.23
SMILES Oc1cc2ccccc2c3ccccc13
Synonym 9-Phenanthrenol (9CI, ACI),9-Phenanthrol (6CI, 7CI, 8CI),9-Hydroxyphenanthrene,NSC 50554
IUPAC Name phenanthren-9-ol
Molecular Formula C14 H10 O
15

3,11-Dimethylchrysene, TRC

CAS: 139493-40-6 Molecular Formula: C20H16 Molecular Weight (g/mol): 256.34 SMILES: CC1=CC2=CC=C(C)C=C2C3=C1C(C=CC=C4)=C4C=C3

CAS 139493-40-6
Molecular Weight (g/mol) 256.34
SMILES CC1=CC2=CC=C(C)C=C2C3=C1C(C=CC=C4)=C4C=C3
Molecular Formula C20H16