Basic information
- CAS
94-76-8- Standard SMILES
Cc1cc(Cl)ccc1SCC(=O)O- InChIKey
GREQGIILILTWOH-UHFFFAOYSA-N- Molecular formula
- C9H9ClO2S
- Average molar mass
- 216.68 g/mol
- Monoisotopic mass
- 216.0011784
Names & identifiers
- Preferred name
- 4-Chloro-o-tolylthioacetic acid
- IUPAC
- 2-(4-chloro-2-methylphenyl)sulfanylacetic acid
- English name
- [(4-chloro-2-methylphenyl)thio]acetic acid
- Molecular formula
- C9H9ClO2S
- Molecular weight
- 216.68456
Names & synonyms
Red 3B Acid94-76-8Chlorotolylthioglycolic acid(4-Chloro-o-tolylmercapto)acetic acidAcetic acid, [(4-chloro-2-methylphenyl)thio]-((4-Chloro-o-tolyl)thio)acetic acid4-Chloro-2-methylphenylthioglycolic acidHSDB 2671Acetic acid, ((4-chloro-o-tolyl)thio)-((4-Chloro-2-methylphenyl)thio)acetic acidEINECS 202-362-7(4-Chloro-2-methylbenzenemercapto)acetic acid
Show more names
2-(4-chloro-2-methylphenylthio)acetic acid4-Chloro-2-methylbenzenemercaptoacetic acid(4-chloro-2-methyl-phenylsulfanyl)-acetic acid2-(4-chloro-2-methylphenyl)sulfanylacetic acid2-(4-chloro-2-methyl-phenyl)sulfanylethanoic acid
4-CHLORO-O-TOLYLTHIOACETIC ACIDAcetic acid, ((4-chloro-2-methylphenyl)thio)-BRN 2526465[(4-CHLORO-2-METHYLPHENYL)THIO]ACETIC ACIDAcetic acid, 2-((4-chloro-2-methylphenyl)thio)-AI3-26885I66W18916F4-06-00-02030 (Beilstein Handbook Reference)
Database identifiers
- CAS
94-76-8- PubChem CID
- 7205
- DTXSID
DTXSID1059109- UNII
- I66W18916F
- EC Number
- 202-362-7
- Nikkaji
- J21.588K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 186
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
Physicochemical properties
- Density
- 1.2933 · 1.2933 (estimate)
- FDA UNII
- 66 W18916F · I66W18916F
- EPA Substance Registry System
- Acetic acid, [(4-chloro-2-methylphenyl)thio]- (94-76-8)
- TSCA
- TSCA listed
- Hazardous Substances Data
- 94 · 94-76-8(Hazardous Substances Data)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryIntraperitoneal LD50 (mouse) = 150 mg/kg; [RTECS]
Safety data
- tsca
- TSCA listed
- Hazardous Substances Data
- 94-76-8(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1979) No Data
General Manufacturing InformationAcetic acid, 2-[(4-chloro-2-methylphenyl)thio]-: INACTIVE
Upstream & downstream products
Downstream products
Suppliers1 total
Alfa Chemistry+1-5166625404 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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