Thiophene-3-acetic acid

C₆H₆O₂SCAS 6964-21-2142.17 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₆H₆O₂S
Molar mass: 142.17 g/mol
Exact mass: 142.0089 Da
Melting point: 79–80 °C
logP: 1.38Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage17.4% of notifiers
H315 Causes skin irritation82.6% of notifiers
H319 Causes serious eye irritation82.6% of notifiers
H335 May cause respiratory irritation82.6% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

6964-21-2

SMILES

O=C(O)Cc1ccsc1

InChIKey

RCNOGGGBSSVMAS-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)

Weigh it out

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

Names and synonyms

8 names

3-Thiopheneacetic acid
3-Thienylacetic acid
3-Thiopheneethanoic acid
2-(Thiophen-3-yl)acetic acid
Thiophen-3-ylacetic acid
NSC 66315
2-(3-Thienyl)acetic acid
3-Thiophenacetic acid

Work with Thiophene-3-acetic 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

1,4-Benzenediacetic acid7325-46-462 % similar (βS)-β-Amino-3-thiophenebutanoic acid270262-99-257 % similar Phenylacetic acid103-82-255 % similar 1,3-Benzenediacetic acid19806-17-853 % similar 3-Thiopheneacetic acid hydrazide175276-94-553 % similar Methyl 3-thiopheneacetate58414-52-153 % similar (R)-3-Amino-4-(3-thienyl)butanoic acid hydrochloride269726-91-253 % similar 4-Hydroxyphenylacetic acid156-38-752 % 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 Methyl 3-thiophenecarboxylate22913-26-4 3-Methyl-2-thiophenecarboxylic acid23806-24-8 3-Methoxythiophene-2-carbaldehyde35134-07-7

Elsewhere

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