3-Bromo-4-methoxybenzonitrile

C₈H₆BrNOCAS 117572-79-9212.05 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₈H₆BrNO
Molar mass: 212.05 g/mol
Exact mass: 210.9633 Da
Melting point: 122 °C
logP: 2.33Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

117572-79-9

SMILES

COc1ccc(C#N)cc1Br

InChIKey

QHWZMDRKTYTPEE-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3

Weigh it out

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

Names and synonyms

2 names

Benzonitrile, 3-bromo-4-methoxy-
3-Bromo-4-(methyloxy)benzonitrile

Work with 3-Bromo-4-methoxybenzonitrile

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

3,5-Dibromo-4-methoxybenzonitrile3336-39-861 % similar 3-Chloro-4-methoxybenzonitrile102151-33-760 % similar 3-Fluoro-4-methoxybenzonitrile331-62-460 % similar 3-Hydroxy-4-methoxybenzonitrile52805-46-660 % similar 3-Methoxy-4-methylbenzonitrile3556-60-357 % similar 3-Ethoxy-4-methoxybenzonitrile60758-86-357 % similar 4-Fluoro-3-methoxybenzonitrile243128-37-256 % similar 4-Hydroxy-3-methoxybenzonitrile4421-08-356 % similar

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

Same formula

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 3-Bromomethylbenzisoxazole37924-85-9

Elsewhere

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