2-methyl-5-phenyl-1,3-thiazole-4-carboxylic Acid

HCID 943535

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Basic information

CAS: 13743-09-4
Standard SMILES: Cc1nc(C(=O)O)c(-c2ccccc2)s1
InChIKey: IUPHMHDVSPSLME-UHFFFAOYSA-N
Molecular formula: C11H9NO2S
Average molar mass: 219.26 g/mol
Monoisotopic mass: 219.0353997

Names & identifiers

Preferred name: 2-methyl-5-phenyl-1,3-thiazole-4-carboxylic Acid
IUPAC: 2-methyl-5-phenyl-1,3-thiazole-4-carboxylic acid
English name: 5-Phenyl-2-methyl-4-thiazole-carboxylic acid
Molecular formula: C11H9NO2S
Molecular weight: 219.26

Names & synonyms

13743-09-42-methyl-5-phenyl-1,3-thiazole-4-carboxylic AcidDTXSID70359133RefChem:263563DTXCID103101872-Methyl-5-phenylthiazole-4-carboxylic acid2-Methyl-5-phenyl-thiazole-4-carboxylic acidMFCD041788385-PHENYL-2-METHYL-4-THIAZOLE-CARBOXYLIC ACID4-Thiazolecarboxylic acid, 2-methyl-5-phenyl-2-Methyl-5-phenylthiazole-4-carboxylicacidSCHEMBL80459

Show more names

IUPHMHDVSPSLME-UHFFFAOYSA-NNAA74309SBB076467STL251164AKOS000302947CS-W006306FS-25082,2-Dimethyl-chroman-6-sulfonyl chloride

Database identifiers

CAS: 13743-09-4
PubChem CID: 943535
DTXSID: DTXSID70359133
EC Number: 840-971-5

Properties

Computed structural properties

XLogP: 2.9
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: 241

Physicochemical properties

Melting point: 140 · 140-143 °C
Boiling point: 379.6 · 379.6±22.0 °C(Predicted)
Density: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 0.41 · 0.41±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
HazardClass: IRRITANT
HS Code: 2934100090 · 2934100090

Safety & regulation

Safety data

hs_code: 2934100090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c