3-Bromo-4-methoxybenzonitrile

C₈H₆BrNOCAS 117572-79-9212.05 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
Melting point: 122 °C
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 skin97.8% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 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

117572-79-9

SMILES

COc1ccc(C#N)cc1Br

InChIKey

QHWZMDRKTYTPEE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

2 names

Benzonitrile, 3-bromo-4-methoxy-
3-Bromo-4-(methyloxy)benzonitrile

Work with 3-Bromo-4-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

3,4-Dimethoxybenzonitrile2024-83-170 % similar 3,5-Dibromo-4-methoxybenzonitrile3336-39-861 % similar 3-Chloro-4-methoxybenzonitrile102151-33-760 % similar 3-Fluoro-4-methoxybenzonitrile331-62-460 % similar 3-Hydroxy-4-methoxybenzonitrile52805-46-660 % similar 3-Methoxy-4-methylbenzonitrile3556-60-357 % similar 3-Ethoxy-4-methoxybenzonitrile60758-86-357 % similar 3-Bromo-4-methylbenzonitrile42872-74-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-5-methoxybenzonitrile138642-47-4 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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