2-Chloro-3,4-dimethoxybenzonitrile

C₉H₈ClNO₂CAS 119413-61-5197.62 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₉H₈ClNO₂
Molar mass: 197.62 g/mol
Exact mass: 197.0244 Da
logP: 2.23Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 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

119413-61-5

SMILES

COC1=C(C(=C(C=C1)C#N)Cl)OC

InChIKey

DVVLTABTKVOGCS-UHFFFAOYSA-N

InChI

InChI=1S/C9H8ClNO2/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4H,1-2H3

Weigh it out

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

Work with 2-Chloro-3,4-dimethoxybenzonitrile

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

2,3,4-Trimethoxybenzonitrile43020-38-869 % similar 2,3-Dimethoxybenzonitrile5653-62-362 % similar 5-Chloro-2-methoxybenzonitrile55877-79-754 % similar 4-Methoxy-1-naphthalenecarbonitrile5961-55-753 % similar 2,3-Difluoro-4-methoxybenzonitrile256417-12-651 % similar 2-Methoxybenzonitrile6609-56-950 % similar 2-Chloro-3,4-dimethoxybenzaldehyde5417-17-449 % similar 2,4-Dimethoxybenzonitrile4107-65-749 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Aminocoumarin hydrochloride63989-79-7

Elsewhere

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