5-Acetyl-2-thiophenecarboxylic acid

C₇H₆O₃SCAS 4066-41-5170.18 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₇H₆O₃S
Molar mass: 170.18 g/mol
Exact mass: 170.0038 Da
Melting point: 142–143 °C
logP: 1.65Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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

4066-41-5

SMILES

CC(=O)c1ccc(C(=O)O)s1

InChIKey

LIKIMWYKJUFVJP-UHFFFAOYSA-N

InChI

InChI=1S/C7H6O3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

3 names

2-Thiophenecarboxylic acid, 5-acetyl-
5-Carboxy-2-acetylthiophene
5-Acetylthiophene-2-carboxylic acid

Work with 5-Acetyl-2-thiophenecarboxylic 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

2,5-Thiophenedicarboxylic acid4282-31-972 % similar 5-Methyl-2-thiophenecarboxylic acid1918-79-258 % similar 2-Acetyl-5-methylthiophene13679-74-855 % similar 5-Ethyl-thiophene-2-carboxylic acid23229-72-355 % similar 5-Chloro-2-thiophenecarboxylic acid24065-33-653 % similar 2-Acetyl-5-iodothiophene30955-94-353 % similar 5-Fluorothiophene-2-carboxylic acid4377-58-653 % similar 2-Acetyl-5-bromothiophene5370-25-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dihydrothieno(3,4-b)(1,4)dioxine-5-carbaldehyde204905-77-1 Methyl 5-formylthiophene-2-carboxylate67808-64-4 Methyl 5-formylthiophene-3-carboxylate67808-66-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook