Basic information
- CAS
88382-49-4- Standard SMILES
O=C(O)c1ccc(CSc2ccccc2)cc1- InChIKey
PPCGTVWKHISHFJ-UHFFFAOYSA-N- Molecular formula
- C14H12O2S
- Average molar mass
- 244.31 g/mol
- Monoisotopic mass
- 244.05580062
Names & identifiers
- Preferred name
- 4-[(Phenylsulfanyl)methyl]benzoic acid
- IUPAC
- 4-(phenylsulfanylmethyl)benzoic acid
- English name
- 4-[(PHENYLTHIO)METHYL]BENZOIC ACID
- Molecular formula
- C14H12O2S
- Molecular weight
- 244.31
Names & synonyms
4-[(phenylsulfanyl)methyl]benzoic acid4-((phenylsulfanyl)methyl)benzoic acidRefChem:509885998-024-888382-49-44-[(phenylthio)methyl]benzoic acid4-(phenylsulfanylmethyl)benzoic Acid4-((Phenylthio)methyl)benzoic acidBenzoic acid,4-[(phenylthio)methyl]-SCHEMBL5095274-(phenylthiomethyl)benzoic acidDTXSID60893834
Show more names
PPCGTVWKHISHFJ-UHFFFAOYSA-N4-((Phenylthio)methyl)benzoicacid4-Phenylsulfanylmethyl-benzoic acidSTL285244AKOS000104147Benzoic acid, 4-[(phenylthio)methyl]-CS-0221638ST51015399
Database identifiers
- CAS
88382-49-4- PubChem CID
- 875824
- DTXSID
DTXSID60893834- EC Number
- 998-024-8
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
- 241
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
12 records
Compound notes
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