2,5-Thiophenedicarboxylic acid

C6H4O4SCAS 4282-31-9172.15 g/mol

Open in Covalent MOL file
OHOOOHS
Carboxylic acid

Properties

Molecular formula
C6H4O4S
Molar mass
172.15 g/mol
Exact mass
171.9830 Da
Melting point
359 °C
logP
1.14Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 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
4282-31-9
SMILES
O=C(O)c1ccc(C(=O)O)s1
InChIKey
YCGAZNXXGKTASZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)

Weigh it out

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

Names and synonyms

3 names
  • 2,5-Dicarboxythiophene
  • NSC 81789
  • Thiophene-2,5-dicarboxylic acid

Work with 2,5-Thiophenedicarboxylic 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

5-Acetyl-2-thiophenecarboxylic acid4066-41-572 % similar 5-Methyl-2-thiophenecarboxylic acid1918-79-268 % similar 5-Chloro-2-thiophenecarboxylic acid24065-33-668 % similar 5-Fluorothiophene-2-carboxylic acid4377-58-668 % similar 5-Bromothiophene-2-carboxylic acid7311-63-968 % similar 5-Ethyl-thiophene-2-carboxylic acid23229-72-363 % similar 5-Formyl-2-thiophenecarboxylic acid4565-31-563 % similar 5-Carboxythiophene-2-boronic acid465515-31-563 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Thiophene-3,4-dicarboxylic acid4282-29-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook