5-Chloro-2-methoxybenzonitrile

C₈H₆ClNOCAS 55877-79-7167.59 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
Melting point: 99 °C
logP: 2.22Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

55877-79-7

SMILES

COc1ccc(Cl)cc1C#N

InChIKey

LREABOKKLIVXNA-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3

Weigh it out

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

Names and synonyms

4 names

Benzonitrile, 5-chloro-2-methoxy-
o-Anisonitrile, 5-chloro-
4-Chloro-2-cyanoanisole
2-Methoxy-5-chlorobenzonitrile

Work with 5-Chloro-2-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 5-Bromo-2-methoxybenzonitrile144649-99-060 % similar 5-Fluoro-2-methoxybenzonitrile189628-38-460 % similar 2-Methoxybenzonitrile6609-56-956 % similar 5-Chloro-2-methylbenzonitrile50712-70-456 % similar 2-Amino-5-chlorobenzonitrile5922-60-156 % similar 2-Methoxy-5-(trifluoromethyl)benzonitrile34636-92-555 % similar 2,5-Dichlorobenzonitrile21663-61-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloro-4-methoxybenzonitrile102151-33-7 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

Elsewhere

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