5-Bromo-1-benzothiophene-3-carboxylic acid

C9H5BrO2SCAS 7312-24-5257.10 g/mol

Open in Covalent MOL file
BrSOOH
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

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
7312-24-5
SMILES
C1=CC2=C(C=C1Br)C(=CS2)C(=O)O
InChIKey
DWQBOPASRUUSKR-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4H,(H,11,12)

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Names and synonyms

1 names
  • 5-Bromobenzo[B]thiophene-3-carboxylic acid

Work with 5-Bromo-1-benzothiophene-3-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-3-carboxylic acid5381-25-961 % similar 4-Bromophthalic acid6968-28-157 % similar 2,5-Dibromobenzoic acid610-71-954 % similar 2,4-Dibromobenzoic acid611-00-754 % similar 4-Bromo-2-hydroxybenzoic acid1666-28-053 % similar 2-Amino-4-bromobenzoic acid20776-50-553 % similar 5-Bromosalicylic acid89-55-453 % similar 4-Bromo-2-fluorobenzoic acid112704-79-751 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Bromobenzo[b]thiophene-2-carboxylic acid19075-58-2 4-Bromo-benzo[B]thiophene-2-carboxylic acid5194-37-6

Elsewhere

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