2-Chloro-4-methoxy-3-pyridinecarbonitrile

C₇H₅ClN₂OCAS 98645-43-3168.58 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₇H₅ClN₂O
Molar mass: 168.58 g/mol
Exact mass: 168.0090 Da
Melting point: 175–176 °C
logP: 1.62Crippen estimate
Polar surface area: 45.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled16.7% of notifiers
H301 Toxic if swallowed16.7% of notifiers
H302 Harmful if swallowed83.3% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P301+P317, 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

98645-43-3

SMILES

COc1ccnc(Cl)c1C#N

InChIKey

MOKUXMQJIYHZCA-UHFFFAOYSA-N

InChI

InChI=1S/C7H5ClN2O/c1-11-6-2-3-10-7(8)5(6)4-9/h2-3H,1H3

Weigh it out

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

Names and synonyms

3 names

3-Pyridinecarbonitrile, 2-chloro-4-methoxy-
2-Chloro-3-cyano-4-methoxypyridine
2-Chloro-4-methoxynicotinonitrile

Work with 2-Chloro-4-methoxy-3-pyridinecarbonitrile

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-Chloro-4-methyl-3-pyridinecarbonitrile65169-38-258 % similar 2,6-Dimethoxybenzonitrile16932-49-358 % similar 2-Chloro-4-iodonicotinonitrile1171919-75-754 % similar 2-Chloro-3-methoxypyridine52605-96-650 % similar 2-Fluoro-6-methoxybenzonitrile94088-46-749 % similar 4,6-Dichloropyrimidine-5-carbonitrile5305-45-347 % similar 2,4,6-Trimethoxybenzonitrile2571-54-243 % similar 4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile21642-98-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-2-methoxypyridine-3-carbonitrile1008451-56-6 5-Chloro-1,3-dihydro-2H-pyrrolo[3,2-B] pyridin-2-one136888-08-9 6-Chloro-1H-pyrrolo[2,3-B]pyridin-2(3H)-one220896-14-0 4-Chloro-1H-pyrrolo[2,3-B]pyridin-2(3H)-one346599-62-0 Zoxazolamine61-80-3

Elsewhere

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