chempirical

5-Bromo-3-thiophenecarboxylic acid

C5H3BrO2SCAS 100523-84-0207.04 g/mol

Open in Covalent MOL file
OHOSBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C5H3BrO2S
Molar mass
207.04 g/mol
Exact mass
205.9037 Da
Melting point
117–118 °C
logP
2.21Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
100523-84-0
SMILES
O=C(O)c1csc(Br)c1
InChIKey
YCNXGPMGMAKDPM-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)

Weigh it out

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

Names and synonyms

2 names
  • 3-Thiophenecarboxylic acid, 5-bromo-
  • 2-Bromothiophene-4-carboxylic acid

Work with 5-Bromo-3-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 acid23351-91-952 % similar 3,5-Dibromobenzoic acid618-58-652 % similar Trimesic acid554-95-050 % similar 4-Bromo-3,5-dihydroxybenzoic acid16534-12-645 % similar 3,5-Dibromo-4-hydroxybenzoic acid3337-62-045 % similar 3-Bromobenzoic acid585-76-245 % similar 4-Bromobenzoic acid586-76-545 % similar Benzoic acid65-85-045 % similar

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

Same formula

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

Elsewhere

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