4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid

HCID 654980

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Basic information

CAS: 294620-60-3
Standard SMILES: Cc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIKey: NYJHTTLXERQUIV-UHFFFAOYSA-N
Molecular formula: C11H9NO2S
Average molar mass: 219.26 g/mol
Monoisotopic mass: 219.03539953

Overview

4-(2-methyl-4-thiazolyl)benzoic acid is a member of benzoic acids.

Names & identifiers

Preferred name: 4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
IUPAC: 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid
English name: 4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
Molecular formula: C11H9NO2S
Molecular weight: 219.26

Names & synonyms

294620-60-34-(2-methyl-1,3-thiazol-4-yl)benzoic acidDTXSID20349600RefChem:287302DTXCID20300670630-258-54-(2-Methylthiazol-4-yl)benzoic acid4-(2-Methyl-thiazol-4-yl)-benzoic acidBenzoic acid, 4-(2-methyl-4-thiazolyl)-MFCD022250884-(2-methyl-4-thiazolyl)benzoic acid4-(2-Methylthiazol-4-yl)benzoicacid

Show more names

TIMTEC-BB SBB0114214-(2-Methylthiazol-4-yl)4-(4-Carboxyphenyl)-2-methyl-1,3-thiazole4-(2-Methyl-1,3-thiazol-4-yl)benzoicacid97%4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid 97%

Oprea1_314628Oprea1_478176SCHEMBL599260orb3030825CHEMBL1623780CHEBI:103850NYJHTTLXERQUIV-UHFFFAOYSA-NHMS1701A13

Database identifiers

CAS: 294620-60-3
PubChem CID: 654980
DTXSID: DTXSID20349600
ChEMBL: CHEMBL1623780
ChEBI: CHEBI:103850
EC Number: 630-258-5

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 78.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 262.5 · 262.5-268
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
HazardClass: IRRITANT
HS Code: 2934100090 · 2934100090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): 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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.