Isotopically Labeled Compounds

Chemicals to which isotopes have been attached in order to label specific atoms. Isotopically labeled compounds are commonly used in synthetic chemistry, characterization techniques such as NMR, and biology.

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1,1,1,3,3,3-Hexafluoro-2-propanol-d{2}, 98%(Isotopic)

CAS: 38701-74-5 Molecular Formula: C3H2F6O Molecular Weight (g/mol): 170.05 MDL Number: MFCD00037559 InChI Key: BYEAHWXPCBROCE-AWPANEGFSA-N PubChem CID: 2724852 SMILES: [2H]OC([2H])(C(F)(F)F)C(F)(F)F

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PubChem CID	2724852
CAS	38701-74-5
Molecular Weight (g/mol)	170.05
MDL Number	MFCD00037559
SMILES	[2H]OC([2H])(C(F)(F)F)C(F)(F)F
InChI Key	BYEAHWXPCBROCE-AWPANEGFSA-N
Molecular Formula	C3H2F6O

1,1,2,2-Tetrachloroethane-d{2}, 99.5% (Isotopic)

CAS: 33685-54-0 Molecular Formula: C2H2Cl4 Molecular Weight (g/mol): 169.85 MDL Number: MFCD00037672 InChI Key: QPFMBZIOSGYJDE-QDNHWIQGSA-N Synonym: 1,1,2,2-tetrachloroethane-d2,1,2-dideutero-1,1,2,2-tetrachloroethane,tetrachloro 2 h? ethane,1,1,2,2-tetrachloroethane-d2 tce-d2,ethane-d2, 1,1,2,2-tetrachloro,ethane-1,2-d2, 1,1,2,2-tetrachloro,1,1,2,2-tetrachloro-1,2-2h2 ethane,de87d,1,1,2,2-tetrachloroethane-d2 >99.50 atom % d,1,1,2,2-tetrachloroethane-d2, ≥99.5 atom % d PubChem CID: 118531 IUPAC Name: 1,1,2,2-tetrachloro-1,2-dideuterioethane SMILES: C(C(Cl)Cl)(Cl)Cl

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PubChem CID	118531
CAS	33685-54-0
Molecular Weight (g/mol)	169.85
MDL Number	MFCD00037672
SMILES	C(C(Cl)Cl)(Cl)Cl
Synonym	1,1,2,2-tetrachloroethane-d2,1,2-dideutero-1,1,2,2-tetrachloroethane,tetrachloro 2 h? ethane,1,1,2,2-tetrachloroethane-d2 tce-d2,ethane-d2, 1,1,2,2-tetrachloro,ethane-1,2-d2, 1,1,2,2-tetrachloro,1,1,2,2-tetrachloro-1,2-2h2 ethane,de87d,1,1,2,2-tetrachloroethane-d2 >99.50 atom % d,1,1,2,2-tetrachloroethane-d2, ≥99.5 atom % d
IUPAC Name	1,1,2,2-tetrachloro-1,2-dideuterioethane
InChI Key	QPFMBZIOSGYJDE-QDNHWIQGSA-N
Molecular Formula	C2H2Cl4

Dichloromethane-d{2}, 99.9% (Isotopic)

CAS: 1665-00-5 Molecular Formula: CH2Cl2 Molecular Weight (g/mol): 86.939 MDL Number: MFCD00000882 InChI Key: YMWUJEATGCHHMB-DICFDUPASA-N Synonym: dichloromethane-d2,methylene chloride-d2,dichloro 2h2 methane,methane-d2, dichloro,cd2cl2,deuterated dichloromethane,dichloro dideuterio methane,dideuteromethylene chloride,dichloromethane-d2, 99.9 atom % d,dichloromethane-d', 99.96 atom % d PubChem CID: 160586 IUPAC Name: dichloro(dideuterio)methane SMILES: C(Cl)Cl

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PubChem CID	160586
CAS	1665-00-5
Molecular Weight (g/mol)	86.939
MDL Number	MFCD00000882
SMILES	C(Cl)Cl
Synonym	dichloromethane-d2,methylene chloride-d2,dichloro 2h2 methane,methane-d2, dichloro,cd2cl2,deuterated dichloromethane,dichloro dideuterio methane,dideuteromethylene chloride,dichloromethane-d2, 99.9 atom % d,dichloromethane-d', 99.96 atom % d
IUPAC Name	dichloro(dideuterio)methane
InChI Key	YMWUJEATGCHHMB-DICFDUPASA-N
Molecular Formula	CH2Cl2

2-Propanol-d{8}, 99%(Isotopic)

CAS: 22739-76-0 Molecular Formula: C3H8O Molecular Weight (g/mol): 68.15 MDL Number: MFCD00044341 InChI Key: KFZMGEQAYNKOFK-PIODKIDGSA-N Synonym: 2-propanol-d8,isopropanol-d8,2 h? propan-2-2 h ol,octadeuteroisopropanol,2h8-2-propanol,2-propan-1,1,1,2,3,3,3-d7-ol-d,2-propanol-d isotopic 1g,2-propanol-d8, 99.5 atom % d PubChem CID: 2723972 SMILES: [2H]OC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]

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PubChem CID	2723972
CAS	22739-76-0
Molecular Weight (g/mol)	68.15
MDL Number	MFCD00044341
SMILES	[2H]OC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
Synonym	2-propanol-d8,isopropanol-d8,2 h? propan-2-2 h ol,octadeuteroisopropanol,2h8-2-propanol,2-propan-1,1,1,2,3,3,3-d7-ol-d,2-propanol-d isotopic 1g,2-propanol-d8, 99.5 atom % d
InChI Key	KFZMGEQAYNKOFK-PIODKIDGSA-N
Molecular Formula	C3H8O

2,2,2-Trifluoroethanol-d{2}, 98% (Isotopic), Thermo Scientific Chemicals

CAS: 132248-58-9 Molecular Formula: C2H3F3O Molecular Weight (g/mol): 102.052 MDL Number: MFCD00082609 InChI Key: RHQDFWAXVIIEBN-DICFDUPASA-N Synonym: 2,2,2-trifluoroethanol-1,1-d2,trifluoroethanol-d2,2,2,2-trifluoroethanol-d2,trifluoro 2 h? ethanol,2,2,2-trifluoroethyl-1,1-d2 alcohol,2 2 2-trifluoroethyl-1 1-d2 alcohol,2,2,2-trifluoroethanol-1,1-d2 99.5 atom % d,2,2,2-trifluoroethanol-1,1-d2, 99.5 atom % d,2 2 2-trifluoroethyl-1 1-d2 alcohol 99.5 PubChem CID: 12255976 IUPAC Name: 1,1-dideuterio-2,2,2-trifluoroethanol SMILES: C(C(F)(F)F)O

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PubChem CID	12255976
CAS	132248-58-9
Molecular Weight (g/mol)	102.052
MDL Number	MFCD00082609
SMILES	C(C(F)(F)F)O
Synonym	2,2,2-trifluoroethanol-1,1-d2,trifluoroethanol-d2,2,2,2-trifluoroethanol-d2,trifluoro 2 h? ethanol,2,2,2-trifluoroethyl-1,1-d2 alcohol,2 2 2-trifluoroethyl-1 1-d2 alcohol,2,2,2-trifluoroethanol-1,1-d2 99.5 atom % d,2,2,2-trifluoroethanol-1,1-d2, 99.5 atom % d,2 2 2-trifluoroethyl-1 1-d2 alcohol 99.5
IUPAC Name	1,1-dideuterio-2,2,2-trifluoroethanol
InChI Key	RHQDFWAXVIIEBN-DICFDUPASA-N
Molecular Formula	C2H3F3O

Deuterium bromide, 48% w/w in D{2}O, 99+% (Isotopic)

CAS: 13536-59-9 Molecular Formula: BrH Molecular Weight (g/mol): 81.918 MDL Number: MFCD00044232 InChI Key: CPELXLSAUQHCOX-DYCDLGHISA-N Synonym: deuterium bromide,hydrobromic acid-d,deutero-bromide,dbr solution,deuterium bromide solution,bromo 2 h,deuterium bromide, 99 atom % d,deuterium bromide w/w in d2o,deuterium bromide 98.0atom%d in d2o,deuterium bromide solution, 47 wt. % in d2o, 99 atom % d PubChem CID: 518779 SMILES: Br

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PubChem CID	518779
CAS	13536-59-9
Molecular Weight (g/mol)	81.918
MDL Number	MFCD00044232
SMILES	Br
Synonym	deuterium bromide,hydrobromic acid-d,deutero-bromide,dbr solution,deuterium bromide solution,bromo 2 h,deuterium bromide, 99 atom % d,deuterium bromide w/w in d2o,deuterium bromide 98.0atom%d in d2o,deuterium bromide solution, 47 wt. % in d2o, 99 atom % d
InChI Key	CPELXLSAUQHCOX-DYCDLGHISA-N
Molecular Formula	BrH

Deuterium chloride, 20% w/w in D{2}O, 99.96% (Isotopic), Thermo Scientific Chemicals

CAS: 7698-05-7 Molecular Formula: ClH Molecular Weight (g/mol): 36.46 MDL Number: MFCD00044642 InChI Key: VEXZGXHMUGYJMC-FTGQXOHASA-N Synonym: deuterium chloride,hydrochloric acid-d,deuterium chloride, 20 wt% in deuterium oxide,chlorohydrogen,hydrochloric acid d,chloro 2h,deuterium chloride, 99 atom % d,deuterium chloride, 1 m in deuterium oxide,deuterium chloride, 0.1 m in deuterium oxide,deuterium chloride, 38 wt% in deuterium oxide PubChem CID: 522634 SMILES: Cl

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PubChem CID	522634
CAS	7698-05-7
Molecular Weight (g/mol)	36.46
MDL Number	MFCD00044642
SMILES	Cl
Synonym	deuterium chloride,hydrochloric acid-d,deuterium chloride, 20 wt% in deuterium oxide,chlorohydrogen,hydrochloric acid d,chloro 2h,deuterium chloride, 99 atom % d,deuterium chloride, 1 m in deuterium oxide,deuterium chloride, 0.1 m in deuterium oxide,deuterium chloride, 38 wt% in deuterium oxide
InChI Key	VEXZGXHMUGYJMC-FTGQXOHASA-N
Molecular Formula	ClH

Ammonium-d{4} deuteroxide, 99% (Isotopic), 23.0-27.0 wt% soln. in D{2}O

CAS: 12168-30-8 Molecular Formula: H5NO Molecular Weight (g/mol): 40.077 MDL Number: MFCD00064511 InChI Key: VHUUQVKOLVNVRT-NSPFYZSMSA-N Synonym: ammonium deuteroxide,ammonium-d4 deuteroxide solution, 25 wt. % in d2o, 99 atom % d PubChem CID: 16211396 SMILES: N.O

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PubChem CID	16211396
CAS	12168-30-8
Molecular Weight (g/mol)	40.077
MDL Number	MFCD00064511
SMILES	N.O
Synonym	ammonium deuteroxide,ammonium-d4 deuteroxide solution, 25 wt. % in d2o, 99 atom % d
InChI Key	VHUUQVKOLVNVRT-NSPFYZSMSA-N
Molecular Formula	H5NO

2-Bromopropane-2-d1, CDN

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Percent Purity	98 atom % D, min 98% Chemical Purity
CAS	4067-80-5
Molecular Weight (g/mol)	123.9978
InChI Formula	InChI=1 S/C3H7Br/c1-3(2)4/h3H,1-2H3/i3D
Chemical Name or Material	2-Bromopropane-2-D
SMILES	[2 H]C(C)(C)Br
Synonym	Propane-2-d, 2-bromo- (6 CI, 7 CI, 8 CI, 9 CI),2-Bromopropane-2-d1,2-Bromopropane-2-d,2-Bromopropane-2-D
Recommended Storage	Room Temperature
IUPAC Name	2-bromo-2-deuteriopropane
Molecular Formula	C3 D H6 Br
Formula Weight	122.9794 g/mol

Deuterosulfuric acid, 96% min in D{2}O, 99.5% (Isotopic)

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Percent Purity	98 atom % D, min 98% Chemical Purity
CAS	20440-13-5
Molecular Weight (g/mol)	75.1278
InChI Formula	InChI=1 S/C4H10O/c1-4(2)3-5/h4-5 H,3H2,1-2H3/i4D
Chemical Name or Material	2-Methyl-1-propanol-2-D
SMILES	[2 H]C(C)(C)CO
Synonym	1-Propan-2-d-ol, 2-methyl- (9 CI),Isobutyl-2-d alcohol (6 CI, 8 CI),2-Methylpropanol-2-d,2-Methylpropyl-2-d1 alcohol,Isobutyl-2-d1-alcohol,2-Deuterio-2-methylpropan-1-ol,2-Methyl-1-propan-2-d-ol,Isobutanol-d,2-Methyl-1-propanol-2-D
Recommended Storage	Room Temperature
IUPAC Name	2-deuterio-2-methylpropan-1-ol
Molecular Formula	C4 D H9 O
Formula Weight	75.0794 g/mol

2-Iodo-2-methylpropane-d9, CDN

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Percent Purity	98 atom % D, min 98% Chemical Purity
CAS	61207-61-2
Molecular Weight (g/mol)	193.0742
InChI Formula	InChI=1 S/C4H9I/c1-4(2,3)5/h1-3H3/i1D3,2D3,3D3
Chemical Name or Material	tert-Butyl Iodide-D9
SMILES	[2 H]C([2 H])([2 H])C(I)(C([2 H])([2 H])[2 H])C([2 H])([2 H])[2 H]
Synonym	Propane-1,1,1,3,3,3-d6, 2-iodo-2-(methyl-d3)- (9 CI),tert-Butyl-d9 iodide,2-Iodo-1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propane,2-Iodo-2-methylpropane-d9,tert-Butyl iodide-D9,2-Iodo-2-(methyl-d3)propane-1,1,1,3,3,3-d6
Recommended Storage	+4°C
IUPAC Name	1,1,1,3,3,3-hexadeuterio-2-iodo-2-(trideuteriomethyl)propane
Molecular Formula	C4 D9 I
Formula Weight	193.0314 g/mol

Deuterium chloride, 20% w/w in D{2}O, 99.5% (Isotopic)

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2’,2’-Difluoro-2’-deoxyuridine-13C,15N2, TRC

CAS: 1233921-75-9 Molecular Formula: C813CH10F215N2O5 Molecular Weight (g/mol): 267.16 Synonym: 2’-Deoxy-2’,2’-difluorouridine-13C,15N2,2',2'-Difluorodeoxyuridine-13C,15N2; SMILES: O[C@H]1C(F)(F)[C@H]([15N]2[13C]([15NH]C(C=C2)=O)=O)O[C@@H]1CO

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CAS	1233921-75-9
Molecular Weight (g/mol)	267.16
SMILES	O[C@H]1C(F)(F)[C@H]([15N]2[13C]([15NH]C(C=C2)=O)=O)O[C@@H]1CO
Synonym	2’-Deoxy-2’,2’-difluorouridine-13C,15N2,2',2'-Difluorodeoxyuridine-13C,15N2;
Molecular Formula	C813CH10F215N2O5

Ethyl (2-Azidoethoxy)aceto-2-(2-chlorophenylmethlene)acetate-d4, TRC

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Molecular Weight (g/mol)	341.783
InChI Formula	InChI=1S/C15H16ClN3O4/c1-2-23-15(21)12(9-11-5-3-4-6-13(11)16)14(20)10-22-8-7-18-19-17/h3-6,9H,2,7-8,10H2,1H3/b12-9-/i7D2,8D2
Chemical Name or Material	Ethyl (2-Azidoethoxy)aceto-2-(2-chlorophenylmethlene)acetate-d4
SMILES	[2H]C([2H])(OCC(=O)\C(=C\c1ccccc1Cl)\C(=O)OCC)C([2H])([2H])N=[N+]=[N-]
Synonym	4-(2-Azidoethoxy)-2-[(2-chlorophenyl)methylene]-3-oxo-butanoic Acid Ethyl Ester-d4,4-(2-Azidoethoxy)-2-(2-chlorobenzylidene)-3-oxobutanoic Acid Ethyl Ester-d4
IUPAC Name	ethyl (2Z)-4-(2-azido-1,1,2,2-tetradeuterioethoxy)-2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
Molecular Formula	C15 D4 H12 Cl N3 O4
Formula Weight	341.108

Isotopically Labeled Compounds

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