3-Chloro-4-methoxybenzonitrile

C₈H₆ClNOCAS 102151-33-7167.59 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₈H₆ClNO
Molar mass: 167.59 g/mol
Exact mass: 167.0138 Da
logP: 2.22Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin11.4% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction90.9% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled11.4% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

102151-33-7

SMILES

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

InChIKey

SUFOLDHSHRVSQV-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNO/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.

Work with 3-Chloro-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-Bromo-4-methoxybenzonitrile117572-79-960 % similar 3-Fluoro-4-methoxybenzonitrile331-62-460 % similar 3-Hydroxy-4-methoxybenzonitrile52805-46-660 % similar 3-Chloro-4-(trifluoromethoxy)benzonitrile129604-26-859 % similar 3,4-Dichlorobenzonitrile6574-99-858 % similar 3-Methoxy-4-methylbenzonitrile3556-60-357 % similar 3-Ethoxy-4-methoxybenzonitrile60758-86-357 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chlorooxindole17630-75-0 5-Chloro-2-methylbenzoxazole19219-99-9 4-Chloro-1,3-dihydro-2H-indol-2-one20870-77-3 3-Chloro-4-methylphenyl isocyanate28479-22-3 2-(4-Chlorophenoxy)acetonitrile3598-13-8 3-Chloro-2-methylphenyl isocyanate40397-90-8 2-Chloro-6-methylphenyl isocyanate40398-01-4 5-Chloro-2-methylphenyl isocyanate40411-27-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook