2-Bromo-4,5-dimethoxyphenylacetonitrile

C₁₀H₁₀BrNO₂CAS 51655-39-1256.10 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₁₀H₁₀BrNO₂
Molar mass: 256.10 g/mol
Exact mass: 254.9895 Da
logP: 2.53Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation100% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

51655-39-1

SMILES

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

InChIKey

OYPMCZMEPRFUFJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H10BrNO2/c1-13-9-5-7(3-4-12)8(11)6-10(9)14-2/h5-6H,3H2,1-2H3

Weigh it out

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

Work with 2-Bromo-4,5-dimethoxyphenylacetonitrile

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-Bromo-4,5-dimethoxybenzyl bromide53207-00-459 % similar 3-Bromo-4-methoxyphenylacetonitrile772-59-858 % similar 2-Methoxybenzeneacetonitrile7035-03-254 % similar 3-Bromo-4-hydroxy-5-methoxyphenylacetonitrile81038-44-054 % similar 1,2-Dibromo-4,5-dimethoxybenzene37895-73-153 % similar 2,5-Dimethoxyphenylacetonitrile18086-24-353 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-451 % similar 2-Bromo-4,5-dimethoxyphenylacetic acid4697-62-549 % similar

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

Same formula

Brofoxine21440-97-1

Elsewhere

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