CAS 13743-14-1 5-phenyl-1,3-thiazole-4-carboxylic Acid (HCID 944813)

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Basic information

CAS: 13743-14-1
Standard SMILES: O=C(O)c1ncsc1-c1ccccc1
InChIKey: BIIMZWZUYMBFEV-UHFFFAOYSA-N
Molecular formula: C10H7NO2S
Average molar mass: 205.23 g/mol
Monoisotopic mass: 205.01974946

Names & identifiers

Preferred name: 5-phenyl-1,3-thiazole-4-carboxylic Acid
IUPAC: 5-phenyl-1,3-thiazole-4-carboxylic acid
English name: 5-phenyl-1,3-thiazole-4-carboxylic acid
Molecular formula: C10H7NO2S
Molecular weight: 205.23

Names & synonyms

13743-14-15-phenyl-1,3-thiazole-4-carboxylic AcidDTXSID20359143RefChem:304609DTXCID60310197852-880-85-Phenylthiazole-4-carboxylic acid5-Phenyl-thiazole-4-carboxylic acidC10H7NO2S5-phenyl-4-Thiazolecarboxylic acid4-Thiazolecarboxylic acid, 5-phenyl-MLS000778486

Show more names

5-phenylthiazole-4-carboxylicSCHEMBL269667CHEMBL1549868BIIMZWZUYMBFEV-UHFFFAOYSA-NHMS2752D19NAA74314SBB053126AKOS005211506

Database identifiers

CAS: 13743-14-1
PubChem CID: 944813
DTXSID: DTXSID20359143
ChEMBL: CHEMBL1549868
EC Number: 852-880-8

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

Solubility29.1 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 157 · 157-158 °C
Boiling point: 381.9 · 381.9±22.0 °C(Predicted)
Density: 1.368 · 1.368±0.06 g/cm3(Predicted)
pka: 3.25 · 3.25±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501