5-Thiazolecarboxylic acid, 2-methyl-

HCID 98845

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 40004-69-1
Standard SMILES: Cc1ncc(C(=O)O)s1
InChIKey: QCXCIYPOMMIBHO-UHFFFAOYSA-N
Molecular formula: C5H5NO2S
Average molar mass: 143.17 g/mol
Monoisotopic mass: 143.0040994

Names & identifiers

Preferred name: 5-Thiazolecarboxylic acid, 2-methyl-
IUPAC: 2-methyl-1,3-thiazole-5-carboxylic acid
English name: 2-methyl-1,3-thiazole-5-carboxylic acid
Molecular formula: C5H5NO2S
Molecular weight: 143.16

Names & synonyms

2-methyl-1,3-thiazole-5-carboxylic acid2-Methyl-5-thiazolecarboxylic acid5-Thiazolecarboxylic acid, 2-methyl-RU 21933NSC 170606DTXSID10193073RefChem:537968DTXCID20115564691-372-940004-69-12-methylthiazole-5-carboxylic acidMFCD01760300

Show more names

RU-219335-Carboxy-2-methyl-1,3-thiazole5-Thiazolecarboxylicacid, 2-Methyl-2-Methylthiazole-5-carboxylicAcid>2-methyl-1,3-thiazole-5-carboxylic acid2-methyl-1,3-thiazole-5-carboxylic acid(SALTDATA: FREE)

SCHEMBL186167CHEMBL247134BDBM50216552NSC170606M2626F8889-4992Q274565702-methyl-thiazole-5-carboxylic acid

Database identifiers

CAS: 40004-69-1
PubChem CID: 98845
DTXSID: DTXSID10193073
ChEMBL: CHEMBL247134
EC Number: 691-372-9
Nikkaji: J395.170G

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: 209 °C · 209 °C(Solv: water (7732-18-5))
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,Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.78 · 3.78±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
InChIKey: QCXCIYPOMMIBHO-UHFFFAOYSA-N
SMILES: S1C(C(O)=O)=CN=C1C
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/39
Safety Statements: 26 · 26-37
RTECS: 3678500 · XJ3678500
HS Code: 29341000 · 29341000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H303+H313+H333 (25%): May be harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P271, P280, P301+P317, P302+P317, P302+P352, P304+P317, 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)

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.