3-Bromothiophene-2-carboxylic acid

C5H3BrO2SCAS 7311-64-0207.04 g/mol

Open in Covalent MOL file
SBrOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C5H3BrO2S
Molar mass
207.04 g/mol
Exact mass
205.9037 Da
logP
2.21Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

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, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
7311-64-0
SMILES
C1=CSC(=C1Br)C(=O)O
InChIKey
VQQLWBUTTMNMFT-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)

Weigh it out

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Work with 3-Bromothiophene-2-carboxylic 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

3-Methyl-2-thiophenecarboxylic acid23806-24-856 % similar 3-Fluoro-2-thiophenecarboxylic acid32431-84-856 % similar 3-Chlorothiophene-2-carboxylic acid59337-89-256 % similar Methyl 3-bromothiophene-2-carboxylate26137-08-651 % similar 2,6-Dibromobenzoic acid601-84-348 % similar 3-Benzoyl-2-thiophenecarboxylic acid30006-03-247 % similar 2-Bromobenzoic acid88-65-347 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-345 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-3-thiophenecarboxylic acid100523-84-0 4-Bromo-3-thiophenecarboxylic acid16694-17-0 4-Bromo-2-thiophenecarboxylic acid16694-18-1 2-Bromo-3-thiophenecarboxylic acid24287-95-4 5-Bromothiophene-2-carboxylic acid7311-63-9

Elsewhere

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