4-Methylthiophene-3-carboxylic acid

C₆H₆O₂SCAS 78071-30-4142.17 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₆H₆O₂S
Molar mass: 142.17 g/mol
Exact mass: 142.0089 Da
logP: 1.75Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

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

Aggregated from the 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

78071-30-4

SMILES

CC1=CSC=C1C(=O)O

InChIKey

LRFIHWGUGBXFEC-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O2S/c1-4-2-9-3-5(4)6(7)8/h2-3H,1H3,(H,7,8)

Weigh it out

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

Work with 4-Methylthiophene-3-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

Thiophene-3,4-dicarboxylic acid4282-29-568 % similar 2,5-Dimethylterephthalic acid6051-66-757 % similar 4,6-Dimethylisophthalic acid2790-09-255 % similar 4-Bromo-3-thiophenecarboxylic acid16694-17-055 % similar 2,4,5-Trimethylbenzoic acid528-90-553 % similar o-Toluic acid118-90-152 % similar 4,5-Difluoro-2-methylbenzoic acid183237-86-747 % similar 2-Methyl-1,4-benzenedicarboxylic acid5156-01-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,4-Ethylenedioxythiophene126213-50-1 Methyl 2-thiofuroate13679-61-3 4-Methyl-2-thiophenecarboxylic acid14282-78-1 Thiophene-2-acetic acid1918-77-0 5-Methyl-2-thiophenecarboxylic acid1918-79-2 Methyl 3-thiophenecarboxylate22913-26-4 3-Methyl-2-thiophenecarboxylic acid23806-24-8 3-Methoxythiophene-2-carbaldehyde35134-07-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook