S-methyl thiobenzoate
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Basic information
- CAS
5925-68-8- Standard SMILES
CSC(=O)c1ccccc1- InChIKey
RQVWTMCUTHKGCM-UHFFFAOYSA-N- Molecular formula
- C8H8OS
- Average molar mass
- 152.22 g/mol
- Monoisotopic mass
- 152.02958605
Overview
S-Methyl benzenecarbothioate is a member of benzoic acids.
Names & identifiers
- Preferred name
- S-methyl thiobenzoate
- IUPAC
- S-methyl benzenecarbothioate
- English name
- (S)-methyl thiobenzoate
- Molecular formula
- C8H8OS
- Molecular weight
- 152.21
Names & synonyms
S-Methyl benzenecarbothioateS-Methyl thiobenzoateS-methyl benzothioate(S)-Methyl thiobenzoateThiobenzoic acid S-methyl estermethyl thiobenzoateBenzenecarbothioic acid, S-methyl ester(METHYLSULFANYL)(PHENYL)METHANONEBenzoic acid, thio-, S-methyl esterTV2YT5FVUQUNII-TV2YT5FVUQmethylthiobenzoate
Show more names
S-Ethyl benzothioateS-METHYL-BENZOTHIOATES-methylbenzenecarbothioateMETHYLSULFANYL-PHENYL-METHANONE
EINECS 227-656-2methylthiobenzoic acidthiobenzoic acid methyl esterMETHANETHIOL, BENZOATEthiobenzoic acid methylthioesterFEMA NO. 3857DTXSID20207978S-METHYL BENZOTHIOATE [FHFI]
Database identifiers
- CAS
5925-68-8- PubChem CID
- 80024
- DTXSID
DTXSID20207978- ChEBI
CHEBI:169501- UNII
- TV2YT5FVUQ
- EC Number
- 227-656-2
- Nikkaji
- J100.053E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.826-0.836
Flavoring AgentsEU Flavoring substances
Solubility
soluble in oil and alcohol
(in ethanol)
Boiling Point
121.00 to 122.00 °C. @ 22.00 mm Hg
121-122 °C (22 mm Hg)
Refractive Index1.574-1.580
Physical Description
Liquid
colourless to pale yellow liquid
Physicochemical properties
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1416 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzenecarbothioic acid, S-methyl ester
Benzenecarbothioic acid, S-methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: S-Methyl benzenecarbothioate is a member of benzoic acids.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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