2-Methyl-1,3-thiazole-4-carboxylic acid

HCID 284728

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Basic information

CAS: 35272-15-2
Standard SMILES: Cc1nc(C(=O)O)cs1
InChIKey: ZHDRDZMTEOIWSX-UHFFFAOYSA-N
Molecular formula: C5H5NO2S
Average molar mass: 143.17 g/mol
Monoisotopic mass: 143.0040994

Names & identifiers

Preferred name: 2-Methyl-1,3-thiazole-4-carboxylic acid
IUPAC: 2-methyl-1,3-thiazole-4-carboxylic acid
English name: 2-Methyl-1,3-thiazole-4-carboxylic acid
Molecular formula: C5H5NO2S
Molecular weight: 143.16

Names & synonyms

2-Methyl-1,3-thiazole-4-carboxylic acidDTXSID30301072RefChem:474791DTXCID20252206689-826-635272-15-22-Methylthiazole-4-carboxylic acid2-Methyl-4-thiazolecarboxylic Acid2-Methyl-thiazole-4-carboxylic acidMFCD03407332CHEMBL51866794-thiazolecarboxylic acid, 2-methyl-

Show more names

BUTTPARK 98\06-12CHEMBRDG-BB 44001822-Methyl-Thiazole-4-Carboxylic4-Carboxy-2-methyl-1,3-thiazole2-Methylthiazole-4-carboxylic acid 97%

F2158-00822-Methylthiazole-4-carboxylicacidNSC140907SCHEMBL457097orb3030583SCHEMBL4479720RARECHEM AL BO 0660ZHDRDZMTEOIWSX-UHFFFAOYSA-N

Database identifiers

CAS: 35272-15-2
PubChem CID: 284728
DTXSID: DTXSID30301072
ChEMBL: CHEMBL5186679
EC Number: 689-826-6

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 78.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 128

Physicochemical properties

Melting point: 148 °C · 148 °C
Boiling point: 301.2 · 301.2±15.0 °C(Predicted)
Density: 1.418 · 1.418±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystal
pka: 4.28 · 4.28±0.10(Predicted)
color: White to Light yellow
InChI: 1S/C5H5NO2S/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)
InChIKey: ZHDRDZMTEOIWSX-UHFFFAOYSA-N
SMILES: Cc1nc(cs1)C(O)=O
CAS DataBase Reference: 35272 · 35272-15-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 2 · 2
HazardClass: IRRITANT
HS Code: 29341000 · 29341000
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): 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)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Safety data

wgk: 2
hs_code: 29341000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313