Thiophene-3,4-dicarboxylic acid

C₆H₄O₄SCAS 4282-29-5172.15 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₆H₄O₄S
Molar mass: 172.15 g/mol
Exact mass: 171.9830 Da
Melting point: 230–231 °C
logP: 1.14Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers

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

4282-29-5

SMILES

O=C(O)c1cscc1C(=O)O

InChIKey

ZWWLLYJRPKYTDF-UHFFFAOYSA-N

InChI

InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(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

3,4-Thiophenedicarboxylic acid
NSC 672208
NSC 81793

Work with Thiophene-3,4-dicarboxylic 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

4-Bromo-3-thiophenecarboxylic acid16694-17-068 % similar 4-Methylthiophene-3-carboxylic acid78071-30-468 % similar Pyromellitic acid89-05-457 % similar 1,4,5,8-Naphthalenetetracarboxylic acid128-97-252 % similar Phthalic acid88-99-352 % similar 3-Thiophenecarboxylic acid88-13-148 % similar 2,3-Dihydroxy-1,4-benzenedicarboxylic acid19829-72-248 % similar 2,5-Dihydroxyterephthalic acid610-92-448 % similar

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

Same formula

2,5-Thiophenedicarboxylic acid4282-31-9

Elsewhere

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