4-Bromo-2-thiophenecarboxylic acid

C₅H₃BrO₂SCAS 16694-18-1207.04 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₅H₃BrO₂S
Molar mass: 207.04 g/mol
Exact mass: 205.9037 Da
Melting point: 113–114 °C
logP: 2.21Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Identifiers

CAS number

16694-18-1

SMILES

O=C(O)c1cc(Br)cs1

InChIKey

HJZFPRVFLBBAMU-UHFFFAOYSA-N

InChI

InChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)

Weigh it out

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

Names and synonyms

1 names

2-Thiophenecarboxylic acid, 4-bromo-

Work with 4-Bromo-2-thiophenecarboxylic 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-Bromo-1,3-benzenedicarboxylic acid23351-91-950 % similar 3,5-Dibromobenzoic acid618-58-650 % similar 6-Bromobenzo[B]thiophene-2-carboxylic acid19075-58-247 % similar 4,5-Dibromo-2-thiophenecarboxylic acid6324-10-346 % similar 3-Bromobenzoic acid585-76-244 % similar 4-Bromophthalic acid6968-28-144 % similar 4-Bromobenzoic acid586-76-544 % similar 2,5-Thiophenedicarboxylic acid4282-31-943 % 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 2-Bromo-3-thiophenecarboxylic acid24287-95-4 5-Bromo-2-thiophenecarboxylic acid7311-63-9

Elsewhere

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