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

C₄H₂ClNO₂SCAS 5198-87-8163.58 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₄H₂ClNO₂S
Molar mass: 163.58 g/mol
Exact mass: 162.9495 Da
logP: 1.49Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5198-87-8

SMILES

C1=C(N=C(S1)Cl)C(=O)O

InChIKey

UVYJJJQMZPCYKY-UHFFFAOYSA-N

InChI

InChI=1S/C4H2ClNO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-Chloro-1,3-thiazole-4-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methyl-1,3-thiazole-4-carboxylic acid35272-15-258 % similar 2-Aminothiazole-4-carboxylic acid40283-41-858 % similar 2-Bromo-4-thiazolecarboxylic acid5198-88-958 % similar 2-Phenyl-4-carboxythiazole7113-10-251 % similar 2-(Pyridin-4-yl)-1,3-thiazole-4-carboxylic acid21278-86-450 % similar Ethyl 2-chloro-1,3-thiazole-4-carboxylate41731-52-650 % similar 4-Chloro-2,6-pyridinedicarboxylic Acid4722-94-548 % similar Dipicolinic acid499-83-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-3-nitrothiophene5330-98-3

Elsewhere

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