3-Bromo-4-methoxyphenylacetonitrile

C₉H₈BrNOCAS 772-59-8226.07 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₉H₈BrNO
Molar mass: 226.07 g/mol
Exact mass: 224.9789 Da
logP: 2.52Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

772-59-8

SMILES

COC1=C(C=C(C=C1)CC#N)Br

InChIKey

OBJKHHRZMIIEOK-UHFFFAOYSA-N

InChI

InChI=1S/C9H8BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3

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Work with 3-Bromo-4-methoxyphenylacetonitrile

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

3,4-Dimethoxybenzeneacetonitrile93-17-471 % similar 3-Fluoro-4-methoxyphenylacetonitrile404-90-063 % similar 3-Bromo-4-hydroxy-5-methoxyphenylacetonitrile81038-44-063 % similar (4-Hydroxy-3-methoxyphenyl)acetonitrile4468-59-159 % similar 2-Bromo-4,5-dimethoxyphenylacetonitrile51655-39-158 % similar 4-Benzyloxy-3-methoxyphenylacetonitrile1700-29-457 % similar 3-Bromo-4-methoxybenzonitrile117572-79-955 % similar 2-(3-Bromo-4-fluorophenyl)acetonitrile501420-63-955 % similar

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

Same formula

6-Bromo-3,4-dihydro-2H-isoquinolin-1-one147497-32-3 6-Bromo-3,4-dihydro-1H-quinolin-2-one3279-90-1 6-Bromo-4-methoxy-1H-indole393553-57-6 7-Bromo-3,4-dihydroisoquinolin-1(2H)-one891782-60-8

Elsewhere

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