2-Chloropyrimidine-4-carbonitrile

C₅H₂ClN₃CAS 75833-38-4139.54 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₅H₂ClN₃
Molar mass: 139.54 g/mol
Exact mass: 138.9937 Da
logP: 1.00Crippen estimate
Polar surface area: 49.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Danger

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled20% of notifiers
H302 Harmful if swallowed60% of notifiers
H312 Harmful in contact with skin60% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled40% of notifiers
H332 Harmful if inhaled20% 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, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

75833-38-4

SMILES

C1=CN=C(N=C1C#N)Cl

InChIKey

HXVQPZSXXYOZMP-UHFFFAOYSA-N

InChI

InChI=1S/C5H2ClN3/c6-5-8-2-1-4(3-7)9-5/h1-2H

Weigh it out

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

Work with 2-Chloropyrimidine-4-carbonitrile

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

2,6-Pyridinedicarbonitrile2893-33-654 % similar 4-Chloro-2-cyanopyridine19235-89-352 % similar 6-Chloro-2-pyridinecarbonitrile33252-29-850 % similar 6,6'-Dicyano-2,2'-bipyridyl4411-83-048 % similar 2,4-Dichloro-5-cyanopyrimidine3177-24-047 % similar 2,4-Dichloropyrimidine3934-20-146 % similar 6-Bromopyridine-2-carbonitrile122918-25-645 % similar 2,4-Pyridinedicarbonitrile29181-50-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloropyridazine-4-carbonitrile1445-56-3 6-Chloro-3-pyridazinecarbonitrile35857-89-7 2-Chloro-5-cyanopyrazine36070-75-4 5-Chloropyrimidine-2-carbonitrile38275-56-8 3-Chloropyrazine-2-carbonitrile55557-52-3 6-Chloro-2-pyrazinecarbonitrile6863-74-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook