chempirical

3-Bromo-4-hydroxy-5-methoxyphenylacetonitrile

C9H8BrNO2CAS 81038-44-0242.07 g/mol

Open in Covalent MOL file
ONBrOH
Aryl halideEtherNitrilePhenol

Properties

Molecular formula
C9H8BrNO2
Molar mass
242.07 g/mol
Exact mass
240.9738 Da
logP
2.23Crippen estimate
Polar surface area
53.3 Ų
H-bond donors / acceptors
1 / 3
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
81038-44-0
SMILES
COC1=C(C(=CC(=C1)CC#N)Br)O
InChIKey
VMARCRAWRNPBBQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrNO2/c1-13-8-5-6(2-3-11)4-7(10)9(8)12/h4-5,12H,2H2,1H3

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Work with 3-Bromo-4-hydroxy-5-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

4-Hydroxy-3,5-dimethoxybenzeneacetonitrile42973-55-777 % similar 3-Bromo-4-methoxyphenylacetonitrile772-59-863 % similar 3,4,5-Trimethoxyphenylacetonitrile13338-63-158 % similar 3-Bromo-4-hydroxy-5-methoxyphenylacetic acid206559-42-456 % similar (4-Hydroxy-3-methoxyphenyl)acetonitrile4468-59-155 % similar 2-Bromo-4,5-dimethoxyphenylacetonitrile51655-39-154 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-453 % similar 3,5-Dimethoxyphenylacetonitrile13388-75-549 % similar

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

Elsewhere

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