5-Methyl-2-thiophenecarboxylic acid

C₆H₆O₂SCAS 1918-79-2142.17 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₆H₆O₂S
Molar mass: 142.17 g/mol
Exact mass: 142.0089 Da
Melting point: 138–139 °C
logP: 1.75Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1918-79-2

SMILES

Cc1ccc(C(=O)O)s1

InChIKey

VCNGNQLPFHVODE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

2-Thiophenecarboxylic acid, 5-methyl-
2-Carboxy-5-methylthiophene
2-Methyl-5-thiophenecarboxylic acid
NSC 89698
5-Methylthiophene-2-carboxylic acid

Work with 5-Methyl-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 acid4282-31-968 % similar 5-Acetyl-2-thiophenecarboxylic acid4066-41-558 % similar 2-Acetyl-5-methylthiophene13679-74-857 % similar 5-Ethyl-thiophene-2-carboxylic acid23229-72-356 % similar 5-Chloro-2-thiophenecarboxylic acid24065-33-655 % similar 5-Fluorothiophene-2-carboxylic acid4377-58-655 % similar 5-Bromothiophene-2-carboxylic acid7311-63-955 % similar 5-(Methylsulfanyl)thiophene-2-carboxylic acid20873-58-955 % 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 Methyl 3-thiophenecarboxylate22913-26-4 3-Methyl-2-thiophenecarboxylic acid23806-24-8 3-Methoxythiophene-2-carbaldehyde35134-07-7 Methyl thenoate5380-42-7

Elsewhere

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