Methyl 3-thiophenecarboxylate

C₆H₆O₂SCAS 22913-26-4142.17 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₆H₆O₂S
Molar mass: 142.17 g/mol
Exact mass: 142.0089 Da
logP: 1.53Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22913-26-4

SMILES

COC(=O)c1ccsc1

InChIKey

ZTRAEMILTFNZSM-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

2 names

3-Thiophenecarboxylic acid, methyl ester
3-(Methoxycarbonyl)thiophene

Work with Methyl 3-thiophenecarboxylate

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

Ethyl 3-thiophenecarboxylate5751-80-461 % similar Dimethyl terephthalate120-61-659 % similar Trimethyl benzene-1,3,5-tricarboxylate2672-58-454 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-553 % similar Methyl benzoate93-58-353 % similar Dimethyl isophthalate1459-93-452 % similar 3-Acetylthiophene1468-83-352 % similar Methyl isonicotinate2459-09-850 % 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 3-Methyl-2-thiophenecarboxylic acid23806-24-8 3-Methoxythiophene-2-carbaldehyde35134-07-7 Methyl thenoate5380-42-7

Elsewhere

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