chempirical

4-Bromo-benzo[B]thiophene-2-carboxylic acid

C9H5BrO2SCAS 5194-37-6257.10 g/mol

Open in Covalent MOL file
SOOHBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H5BrO2S
Molar mass
257.10 g/mol
Exact mass
255.9194 Da
logP
3.36Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5194-37-6
SMILES
C1=CC2=C(C=C(S2)C(=O)O)C(=C1)Br
InChIKey
LAYNZUFIYSYHIV-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)

Weigh it out

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

Names and synonyms

1 names
  • 4-Bromo-1-benzothiophene-2-carboxylic acid

Work with 4-Bromo-benzo[B]thiophene-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

Benzo[b]thiophene-2-carboxylic acid6314-28-957 % similar 4,5-Dibromo-2-thiophenecarboxylic acid6324-10-354 % similar 5-Bromonaphthalene-1-carboxylic acid16726-67-350 % similar 5-Bromonaphthalene-2-carboxylic acid1013-83-849 % similar Thieno(3,2-b)thiophene-2-carboxylic acid1723-27-949 % similar 2,6-Dibromobenzoic acid601-84-349 % similar 5-Fluorobenzo[b]thiophene-2-carboxylic acid70060-13-848 % similar Dithieno[3,2-b:2′,3′-d]thiophene-2,6-dicarboxylic acid502764-53-646 % similar

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

Same formula

6-Bromobenzo[b]thiophene-2-carboxylic acid19075-58-2 5-Bromo-1-benzothiophene-3-carboxylic acid7312-24-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook