Methyl 3-hydroxythiophene-2-carboxylate

C₆H₆O₃SCAS 5118-06-9158.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₆O₃S
Molar mass: 158.17 g/mol
Exact mass: 158.0038 Da
logP: 1.24Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5118-06-9

SMILES

COC(=O)C1=C(C=CS1)O

InChIKey

SEMVRXMFCHXUMD-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3

Weigh it out

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

Names and synonyms

1 names

3-Hydroxy-thiophene-2-carboxylic acid methyl ester

Work with Methyl 3-hydroxythiophene-2-carboxylate

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

Methyl 3-aminothiophene-2-carboxylate22288-78-462 % similar Methyl 3-methylthiophene-2-carboxylate81452-54-262 % similar 2-Thiophenecarboxylicacid,3-fluoro-,methylester(9ci)100421-52-160 % similar Methyl 3-bromothiophene-2-carboxylate26137-08-660 % similar Methyl 3-methoxythiophene-2-carboxylate62353-75-760 % similar Methyl 3-chlorothiophene-2-carboxylate88105-17-360 % similar Methyl 3-(chlorosulfonyl)-2-thiophenecarboxylate59337-92-753 % similar Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate59337-93-853 % similar

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

Same formula

Benzenesulfonic acid98-11-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook