3-Bromo-1-benzofuran

C₈H₅BrOCAS 59214-70-9197.03 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₈H₅BrO
Molar mass: 197.03 g/mol
Exact mass: 195.9524 Da
logP: 3.20Crippen estimate
Polar surface area: 13.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

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 4 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

59214-70-9

SMILES

C1=CC=C2C(=C1)C(=CO2)Br

InChIKey

ICJNAOJPUTYWNV-UHFFFAOYSA-N

InChI

InChI=1S/C8H5BrO/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5H

Weigh it out

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

Work with 3-Bromo-1-benzofuran

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

3-Bromochromone49619-82-168 % similar 3-Methylbenzofuran21535-97-750 % similar 1-Bromodibenzofuran50548-45-347 % similar 1,4-Dibromonaphthalene83-53-446 % similar Benzofuran-3-boronic acid317830-83-445 % similar 1-Benzofuran-3-ylacetonitrile52407-43-942 % similar 1,5-Dibromonaphthalene7351-74-842 % similar Isoflavone574-12-941 % similar

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

Same formula

6-Bromobenzofuran128851-73-0 4-Bromobenzofuran128868-60-0 7-Bromo-1-benzofuran133720-60-2 5-Bromo-1-benzofuran23145-07-5 2-Bromo-1-benzofuran54008-77-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook