chempirical

4-(4-Bromo-3-(hydroxymethyl)phenoxy)benzonitrile

C14H10BrNO2CAS 906673-45-8304.14 g/mol

Open in Covalent MOL file
NOBrOH
AlcoholAryl halideEtherNitrile

Properties

Molecular formula
C14H10BrNO2
Molar mass
304.14 g/mol
Exact mass
302.9895 Da
logP
3.61Crippen estimate
Polar surface area
53.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

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
906673-45-8
SMILES
C1=CC(=CC=C1C#N)OC2=CC(=C(C=C2)Br)CO
InChIKey
DAMOSKSUIVLOJT-UHFFFAOYSA-N
InChI
InChI=1S/C14H10BrNO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,17H,9H2

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Work with 4-(4-Bromo-3-(hydroxymethyl)phenoxy)benzonitrile

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-(4-Bromo-3-(1,3-dioxolan-2-yl)phenoxy)benzonitrile1217366-74-959 % similar 4-(4-Bromo-3-formylphenoxy)benzonitrile906673-54-958 % similar Crisaborole906673-24-352 % similar 4-Phenoxybenzonitrile3096-81-950 % similar 2-Bromo-5-fluorobenzenemethanol202865-66-545 % similar 2-Bromobenzyl alcohol18982-54-244 % similar 4-(Hydroxymethyl)benzonitrile874-89-543 % similar 4-Cyano-2-fluorobenzyl alcohol219873-06-043 % similar

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

Elsewhere

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