2-Phenyl-4-carboxythiazole

HCID 138928

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 7113-10-2
Standard SMILES: O=C(O)c1csc(-c2ccccc2)n1
InChIKey: IBUSLNJQKLZPNR-UHFFFAOYSA-N
Molecular formula: C10H7NO2S
Average molar mass: 205.23 g/mol
Monoisotopic mass: 205.01974946

Names & identifiers

Preferred name: 2-Phenyl-4-carboxythiazole
IUPAC: 2-phenyl-1,3-thiazole-4-carboxylic acid
English name: 2-PHENYL-1,3-THIAZOLE-4-CARBOXYLIC ACID
Molecular formula: C10H7NO2S
Molecular weight: 205.23

Names & synonyms

7113-10-22-phenyl-1,3-thiazole-4-carboxylic acid2-Phenyl-4-carboxythiazoleDTXSID60221330RefChem:478078DTXCID60143821874-011-12-Phenylthiazole-4-carboxylic AcidMFCD001419544-Thiazolecarboxylic acid, 2-phenyl-MLS000773831SDCCGMLS-0066001.P001

Show more names

0/2/13Compound Fr13668BUTTPARK 98\12-39RARECHEM AL BE 13184-Carboxy-2-phenyl-1,3-thiazole2-Phenylthiazole-4-carboxylic acid ,97%

SMR0003647042-Phenyl-thiazole-4-carboxylic acid4-carboxy2-PHENYL-4-THIAZOLECARBOXYLIC ACID4-carboxy-2-phenylthiazoleOprea1_695170SCHEMBL352152cid_138928

Database identifiers

CAS: 7113-10-2
PubChem CID: 138928
DTXSID: DTXSID60221330
ChEMBL: CHEMBL1406848
EC Number: 874-011-1

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: 14
Formal charge: 0
Complexity: 216

Experimental & physicochemical properties

Solubility28.2 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 175 · 175-177°C
Boiling point: 420.5 · 420.5±37.0 °C(Predicted)
Density: 1.368 · 1.368
storage temp.: 2 · 2-8°C
form: crystalline powder
pka: 3.46 · 3.46±0.10(Predicted)
color: Off-white
CAS DataBase Reference: 7113 · 7113-10-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-36-22
Safety Statements: 26 · 26-36/37/39-37/39
HazardClass: IRRITANT
HS Code: 29349990 · 29349990

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29349990
risk_code: 36/37/38-36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses2-Phenylon-1,3-Thiazol-4-carboxylic acid, as a derivative of thiazol-4-carboxylic acid, is widely used in the pharmaceutical and chemical industries. Thiazol-4-carboxylic acid is a key intermediate in the synthesis of thiabendazole, one of the earliest benzimidazole drugs developed. It was successfully developed by Merck & Co., Inc. in 1968. Thiabendazole has a wide range of applications, mainly as an antiparasitic drug, bactericide, and preservative.