Basic information
- CAS
1699-03-2- Standard SMILES
O=C(O)c1ccccc1CSc1ccccc1- InChIKey
QXPRAGVOCILNHG-UHFFFAOYSA-N- Molecular formula
- C14H12O2S
- Average molar mass
- 244.31 g/mol
- Monoisotopic mass
- 244.05580079
Names & identifiers
- Preferred name
- 2-((Phenylthio)methyl)benzoic acid
- IUPAC
- 2-(phenylsulfanylmethyl)benzoic acid
- English name
- 2-Phenylthiomethylbenzoic acid
- Molecular formula
- C14H12O2S
- Molecular weight
- 244.31
Names & synonyms
1699-03-22-((Phenylthio)methyl)benzoic acid2-[(Phenylthio)methyl]benzoic acidEINECS 216-922-3RefChem:83760216-922-32-Phenylthiomethylbenzoic Acid2-(phenylsulfanylmethyl)benzoic acid2-[(phenylsulfanyl)methyl]benzoic acid2-(phenylthiomethyl)benzoic acidMFCD000894442-[(phenylsulfanyl)methyl]benzenecarboxylic acid
Show more names
TIMTEC-BB SBB0031922-PHENYLTHIOMETHYLBENZOIC ACID 97+%Benzoic acid, 2-[(phenylthio)methyl]-2-Phenylmercaptomethylbenzoic acid,98%
o-Toluic acid, alpha-(phenylthio)- (6CI,7CI,8CI); 2-[(Phenylthio)methyl]benzoic acid; 2-(Phenylthiomethyl)benzoic acid; 2-[(Phenylsulfanyl)methyl]benzoic acid; alpha-(Phenylthio)-o-toluic acido-phenylthiomethylbenzoic acidAE-641/25069039SCHEMBL1931922SCHEMBL29770828DTXSID209377082-Phenylmercaptomethylbenzoic Acid2-((Phenylthio)methyl)benzoicacid
Database identifiers
- CAS
1699-03-2- PubChem CID
- 74337
- DTXSID
DTXSID20937708- EC Number
- 216-922-3
- Nikkaji
- J203.083G
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Melting point
- 109 · 109-113 °C
- Boiling point
- 357.23 °C · 357.23°C (rough estimate)
- Density
- 1.2347 · 1.2347 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly)
- form
- powder to crystal
- pka
- 3.85 · 3.85±0.36(Predicted)
- color
- White to Orange to Green
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 29310099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers26 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
重庆欣博曜生物科技有限公司19122915778 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
淮安嘉目生物科技有限公司0517-83187139 18205232085 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
Related reactions
2 records
Compound notes
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