Basic information
- CAS
28175-35-1- Standard SMILES
O=C(O)c1ccccc1S(=O)Cc1ccccc1- InChIKey
IHSDWNKZUMUWEX-UHFFFAOYSA-N- Molecular formula
- C14H12O3S
- Average molar mass
- 260.31 g/mol
- Monoisotopic mass
- 260.05071541
Names & identifiers
- Preferred name
- 2-(Benzylsulfinyl)benzoic acid
- IUPAC
- 2-benzylsulfinylbenzoic acid
- English name
- Benzoic acid, 2-[(phenylmethyl)sulfinyl]-
- Molecular formula
- C14H12O3S
- Molecular weight
- 260.31
Names & synonyms
2-(Benzylsulfinyl)benzoic acid28175-35-1Benzoic acid, 2-[(phenylmethyl)sulfinyl]-SCHEMBL7833396DTXSID203951272-(Phenylmethanesulfinyl)benzoic acidAKOS010209649
Database identifiers
- CAS
28175-35-1- PubChem CID
- 3692560
- DTXSID
DTXSID20395127- EC Number
- 688-644-4
- Nikkaji
- J2.937.159H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 148 · 148-149 °C
- Boiling point
- 506.1 · 506.1±43.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 3.08 · 3.08±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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