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

C₉H₅BrO₂SCAS 5194-37-6257.10 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic 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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 2-Bromo-6-chlorobenzoic acid93224-85-246 % 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

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