4-(Ethylthio)benzoic acid

HCID 83231CAS 13205-49-7

Substructure search Find similar structures

Basic information

Standard SMILES: CCSc1ccc(C(=O)O)cc1
InChIKey: LDYCQBKCUOVGDA-UHFFFAOYSA-N
Molecular formula: C9H10O2S
Average molar mass: 182.24 g/mol
Monoisotopic mass: 182.04015056

Names & identifiers

Preferred name: 4-(Ethylthio)benzoic acid
IUPAC: 4-ethylsulfanylbenzoic acid
English name: 4-(Ethylthio)benzoic acid
Molecular formula: C9H10O2S
Molecular weight: 182.24

Names & synonyms

4-(Ethylthio)benzoic acid13205-49-7EINECS 236-172-0DTXSID40157325NSC 138415RefChem:97452DTXCID3079816236-172-04-(ethylsulfanyl)benzoic acid4-ethylsulfanylbenzoic acidbenzoic acid, 4-(ethylthio)-MFCD00002556

Show more names

TIMTEC-BB SBB0002364-(ETHYLTHIO)BENZOIC ACID 98%

4-ethylthiobenzoic acid4-(ETHYLTHIO)BENZOICACID81MNSC1384154-ethylsulfanylbenzoicaciSCHEMBL504032RARECHEM AL BE 15134-(Ethylthio)benzoic acid,99%

Database identifiers

CAS: 13205-49-7
PubChem CID: 83231
DTXSID: DTXSID40157325
EC Number: 236-172-0
Nikkaji: J213.747J

Properties

Computed structural properties

XLogP: 3.1
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: 151

Physicochemical properties

Melting point: 145 · 145-147 °C (lit.)
Boiling point: 329.8 · 329.8±25.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.24 · 4.24±0.10(Predicted)
form: solid
Appearance: White to off-white Solid
InChI: 1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey: LDYCQBKCUOVGDA-UHFFFAOYSA-N
SMILES: CCSc1ccc(cc1)C(O)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P302+P352-P305+P351+P338-P321-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.