Benzo[b]thiophene-3-acetic acid

C₁₀H₈O₂SCAS 1131-09-5192.23 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₀H₈O₂S
Molar mass: 192.23 g/mol
Exact mass: 192.0245 Da
Melting point: 109 °C
logP: 2.53Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1131-09-5

SMILES

O=C(O)Cc1csc2ccccc12

InChIKey

VFZQJKXVHYZXMM-UHFFFAOYSA-N

InChI

InChI=1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)

Weigh it out

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

Names and synonyms

10 names

3-Benzo[b]thiopheneacetic acid
3-Benzo[b]thienylacetic acid
2-(Benzo[b]thiophen-3-yl)acetic acid
Benzo[b]thiophen-3-ylacetic acid
NSC 18875
NSC 93635
1-Benzothiophene-3-acetic acid
3-Benzothiopheneacetic acid
(Benzothien-3-yl)acetic acid
2-(1-Benzothiophen-3-yl)acetic acid

Work with Benzo[b]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

5-Chlorobenzo[b]thiophene-3-acetic acid17266-30-763 % similar (R)-3-Amino-4-(3-benzothienyl)butanoic acid hydrochloride269398-95-059 % similar (S)-3-Amino-4-(3-benzothienyl)butanoic acid hydrochloride270063-44-059 % similar 1,2-Benzenediacetic acid7500-53-056 % similar 1-Naphthaleneacetic acid86-87-354 % similar 3-(3-Benzo(b)thienyl)alanine72120-71-953 % similar Benzo[B]furan-3-ylacetic acid64175-51-551 % similar 3-Methylbenzo[b]thiophene-2-acetic acid1505-52-850 % similar

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

Same formula

Methyl benzo(b)thiophene-2-carboxylate22913-24-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook