Methyl 5-formylthiophene-3-carboxylate

C7H6O3SCAS 67808-66-6170.18 g/mol

Open in Covalent MOL file
OOSO
AldehydeEster

Properties

Molecular formula
C7H6O3S
Molar mass
170.18 g/mol
Exact mass
170.0038 Da
Melting point
114–116 °C
logP
1.35Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 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
67808-66-6
SMILES
COC(=O)c1csc(C=O)c1
InChIKey
GNXNZRYWBFMVHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3S/c1-10-7(9)5-2-6(3-8)11-4-5/h2-4H,1H3

Weigh it out

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

Names and synonyms

3 names
  • 3-Thiophenecarboxylic acid, 5-formyl-, methyl ester
  • 5-Formylthiophene-3-carboxylic acid methyl ester
  • 3-Methoxycarbonyl-thiophene-5-carboxaldehyde

Work with Methyl 5-formylthiophene-3-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 4-formylbenzoate1571-08-053 % similar Trimethyl benzene-1,3,5-tricarboxylate2672-58-452 % similar Methyl 3-formylbenzoate52178-50-451 % similar Methyl 3-formyl-4-hydroxybenzoate24589-99-948 % similar Dimethyl terephthalate120-61-647 % similar Methyl 6-formylpyridine-3-carboxylate10165-86-346 % similar Methyl 4-bromothiophene-2-carboxylate62224-16-246 % similar Methyl 3-thiophenecarboxylate22913-26-446 % 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 5-Acetyl-2-thiophenecarboxylic acid4066-41-5 Methyl 5-formylthiophene-2-carboxylate67808-64-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook