2-Bromo-5-methoxybenzonitrile

C₈H₆BrNOCAS 138642-47-4212.05 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
logP: 2.33Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin10.9% of notifiers
H315 Causes skin irritation10.9% of notifiers
H319 Causes serious eye irritation95.7% of notifiers
H332 Harmful if inhaled10.9% of notifiers
H335 May cause respiratory irritation10.9% of notifiers

Aggregated from 46 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

138642-47-4

SMILES

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

InChIKey

ZQONVYONOASKIY-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2-Bromo-5-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

2,5-Dimethoxybenzonitrile5312-97-064 % similar 2-Amino-5-methoxybenzonitrile23842-82-262 % similar 2-Fluoro-5-methoxybenzonitrile127667-01-060 % similar 2,4-Dimethoxybenzonitrile4107-65-759 % similar 2-Bromo-5-methylbenzonitrile42872-83-356 % similar 1-Bromo-2-chloro-4-methoxybenzene50638-46-556 % similar 2-Fluoro-4-methoxybenzonitrile94610-82-956 % similar 1-Bromo-2,4-dimethoxybenzene17715-69-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-4-methoxybenzonitrile117572-79-9 5-Bromo-2-methoxybenzonitrile144649-99-0 4-Bromo-2-methylphenyl isocyanate1591-98-6 7-Bromo-2,3-dihydro-isoindol-1-one200049-46-3 5-Bromo-2-oxindole20870-78-4 4-Bromoisoindolin-1-one337536-15-9 3-Bromomethylbenzisoxazole37924-85-9 5-Bromo-2,3-dihydro-isoindol-1-one552330-86-6

Elsewhere

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