2-(Ethylsulfanyl)benzoic acid

HCID 425758

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Basic information

CAS: 21101-79-1
Standard SMILES: CCSc1ccccc1C(=O)O
InChIKey: GLGKZKZNXSHACI-UHFFFAOYSA-N
Molecular formula: C9H10O2S
Average molar mass: 182.24 g/mol
Monoisotopic mass: 182.04015073

Names & identifiers

Preferred name: 2-(Ethylsulfanyl)benzoic acid
IUPAC: 2-ethylsulfanylbenzoic acid
English name: 2-(Ethylthio)benzoic acid
Molecular formula: C9H10O2S
Molecular weight: 182.24

Names & synonyms

2-(ethylsulfanyl)benzoic acidRefChem:460947973-288-72-(ethylthio)benzoic acid21101-79-12-ethylsulfanylbenzoic AcidBenzoic acid, 2-(ethylthio)-MFCD000940462-ethylthiobenzoic acid2-ethylsulfanyl benzoic acid2-ethylsulfanyl-benzoic acidF2135-0498

Show more names

2-ethylsulfanylbenzoicaci2-(ethylthio)benzoic acid(SALTDATA: FREE)

SCHEMBL2747847DTXSID303300042-(S-?thylmercapto)-benzoes?ureGLGKZKZNXSHACI-UHFFFAOYSA-NALBB-009419BBL000357STK288471AKOS000264500

Database identifiers

CAS: 21101-79-1
PubChem CID: 425758
DTXSID: DTXSID30330004
EC Number: 973-288-7

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 62.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 130 · 130-131 °C
Boiling point: 310.1 · 310.1±25.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
pka: 3.52 · 3.52±0.36(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；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, 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.