4-(4-Bromo-3-formylphenoxy)benzonitrile

C₁₄H₈BrNO₂CAS 906673-54-9302.13 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide Ether Nitrile

Properties

Molecular formula: C₁₄H₈BrNO₂
Molar mass: 302.13 g/mol
Exact mass: 300.9738 Da
logP: 3.93Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

906673-54-9

SMILES

N#Cc1ccc(Oc2ccc(Br)c(C=O)c2)cc1

InChIKey

IEHZPKWXBVTRRG-UHFFFAOYSA-N

InChI

InChI=1S/C14H8BrNO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,9H

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Names and synonyms

1 names

Benzonitrile, 4-(4-bromo-3-formylphenoxy)-

Work with 4-(4-Bromo-3-formylphenoxy)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-(hydroxymethyl)phenoxy)benzonitrile906673-45-858 % similar 2-Bromo-5-methoxybenzaldehyde7507-86-054 % similar 4-(4-Bromo-3-(1,3-dioxolan-2-yl)phenoxy)benzonitrile1217366-74-953 % similar 4-Phenoxybenzonitrile3096-81-947 % similar 2-Bromo-5-hydroxybenzaldehyde2973-80-046 % similar 2,5-Dibromobenzaldehyde74553-29-045 % similar 4-Cyanobenzaldehyde105-07-744 % similar 4-Formyl-3-methoxybenzonitrile21962-45-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Amino-4-bromoanthraquinone81-62-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook