5-Bromo-2-benzofurancarboxylic acid

C₉H₅BrO₃CAS 10242-11-2241.04 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₅BrO₃
Molar mass: 241.04 g/mol
Exact mass: 239.9422 Da
logP: 2.89Crippen estimate
Polar surface area: 50.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H311 Toxic in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H331 Toxic if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

10242-11-2

SMILES

O=C(O)c1cc2cc(Br)ccc2o1

InChIKey

QKUWZCOVKRUXKX-UHFFFAOYSA-N

InChI

InChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)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

6 names

2-Benzofurancarboxylic acid, 5-bromo-
5-Bromocoumarilic acid
5-Bromobenzofuran-2-carboxylic acid
5-Bromobenzo[b]furan-2-carboxylic acid
5-Bromo-2-benzo[b]furancarboxylic acid
5-Bromo-1-benzofuran-2-carboxylic acid

Work with 5-Bromo-2-benzofurancarboxylic 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

6-Bromo-2-oxo-2H-chromene-3-carboxylic acid2199-87-365 % similar 5-Nitrobenzofuran-2-carboxylic acid10242-12-356 % similar 6-Bromo-2-naphthalenecarboxylic acid5773-80-853 % similar 4-Bromophthalic acid6968-28-149 % similar 7-Bromo-3-hydroxy-2-naphthalenecarboxylic acid1779-11-947 % similar 2,5-Dibromobenzoic acid610-71-946 % similar 2,4-Dibromobenzoic acid611-00-746 % similar 2-Amino-4-bromobenzoic acid20776-50-545 % similar

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

Elsewhere

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