α-Bromo-1,2-benzisoxazole-3-acetic acid

C₉H₆BrNO₃CAS 37924-67-7256.06 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₉H₆BrNO₃
Molar mass: 256.06 g/mol
Exact mass: 254.9531 Da
logP: 2.35Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Identifiers

CAS number

37924-67-7

SMILES

O=C(O)C(Br)c1noc2ccccc12

InChIKey

GOEZDVVTYIWCAJ-UHFFFAOYSA-N

InChI

InChI=1S/C9H6BrNO3/c10-7(9(12)13)8-5-3-1-2-4-6(5)14-11-8/h1-4,7H,(H,12,13)

Weigh it out

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

Names and synonyms

2 names

1,2-Benzisoxazole-3-acetic acid, α-bromo-
2-(1,2-Benzoxazol-3-yl)-2-bromoacetic acid

Work with α-Bromo-1,2-benzisoxazole-3-acetic 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

Bromophenylacetic acid4870-65-950 % similar 1,2-Benzisoxazole-3-acetic acid4865-84-345 % similar α-Bromo-2-chlorobenzeneacetic acid141109-25-344 % similar α-Bromo-2-chlorobenzeneacetic acid29270-30-244 % similar 3-Bromomethylbenzisoxazole37924-85-939 % similar 2,3-Dibromo-3-phenylpropanoic acid6286-30-236 % similar Diphenylacetic acid117-34-035 % similar Phenylmalonic acid2613-89-035 % similar

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

Elsewhere

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