chempirical

3-Bromomethylbenzisoxazole

C8H6BrNOCAS 37924-85-9212.05 g/mol

Open in Covalent MOL file
BrNO
Alkyl halide

Properties

Molecular formula
C8H6BrNO
Molar mass
212.05 g/mol
Exact mass
210.9633 Da
Melting point
69 °C
logP
2.72Crippen estimate
Polar surface area
26.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
37924-85-9
SMILES
BrCc1noc2ccccc12
InChIKey
MAIKTETULSZRED-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2

Weigh it out

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

Names and synonyms

3 names
  • 1,2-Benzisoxazole, 3-(bromomethyl)-
  • 3-(Bromomethyl)-1,2-benzisoxazole
  • 3-Bromomethylbenzo[d]isoxazole

Work with 3-Bromomethylbenzisoxazole

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

1,2-Benzisoxazole-3-acetic acid4865-84-353 % similar Zonisamide68291-97-453 % similar Sodium 1,2-benzisoxazole-3-methanesulfonate73101-64-149 % similar 1,2-Benzisoxazol-3(2H)-one21725-69-948 % similar α-Bromo-1,2-benzisoxazole-3-acetic acid37924-67-739 % similar 1-Bromo-2-(bromomethyl)naphthalene37763-43-236 % similar Dibenzofuran132-64-936 % similar Xylylene dibromide91-13-436 % similar

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

Same formula

3-Bromo-4-methoxybenzonitrile117572-79-9 2-Bromo-5-methoxybenzonitrile138642-47-4 5-Bromo-2-methoxybenzonitrile144649-99-0 4-Bromo-2-methylphenyl isocyanate1591-98-6 5-Bromo-2-oxindole20870-78-4

Elsewhere

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