2-(Benzylsulfanyl)benzoic acid

HCID 264182

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1531-80-2
Standard SMILES: O=C(O)c1ccccc1SCc1ccccc1
InChIKey: IQMZULGMADGDLC-UHFFFAOYSA-N
Molecular formula: C14H12O2S
Average molar mass: 244.31 g/mol
Monoisotopic mass: 244.05580079

Names & identifiers

Preferred name: 2-(Benzylsulfanyl)benzoic acid
IUPAC: 2-benzylsulfanylbenzoic acid
English name: 2-(Benzylsulfanyl)benzenecarboxylic acid
Molecular formula: C14H12O2S
Molecular weight: 244.31

Names & synonyms

2-(benzylsulfanyl)benzoic acidDTXSID20294984RefChem:459805DTXCID40246122878-974-91531-80-22-(benzylthio)benzoic acid2-(benzylsulfanyl)benzenecarboxylic acid2-benzylsulfanylbenzoic acidbenzoic acid, 2-[(phenylmethyl)thio]-MFCD009952312-benzylsulfanyl-benzoic acid

Show more names

TIMTEC-BB SBB0008422-(phenylmethylsulfanyl)benzoic acid

2-(phenylmethylthio)benzoic acidNSC991112-(benzylthio)benzoicacidCBMicro_030205S-benzyl thiosalicylic acidCambridge id 58558602-Benzylsulfanyl Benzoic AcidDivK1c_005581

Database identifiers

CAS: 1531-80-2
PubChem CID: 264182
DTXSID: DTXSID20294984
ChEMBL: CHEMBL4442818
EC Number: 878-974-9
Nikkaji: J2.251.580B

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 62.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 180 · 180-182°C
Boiling point: 406.5 · 406.5±38.0 °C(Predicted)
Density: 1.27 · 1.27±0.1 g/cm3(Predicted)
pka: 3.52 · 3.52±0.36(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H312-H332-H302-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H319-H312-H332-H302-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501