4-Chloroquinazoline-6-carbonitrile

C₉H₄ClN₃CAS 150449-97-1189.60 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₉H₄ClN₃
Molar mass: 189.60 g/mol
Exact mass: 189.0094 Da
logP: 2.15Crippen estimate
Polar surface area: 49.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

150449-97-1

SMILES

C1=CC2=C(C=C1C#N)C(=NC=N2)Cl

InChIKey

PQJUTOVJNYMGFX-UHFFFAOYSA-N

InChI

InChI=1S/C9H4ClN3/c10-9-7-3-6(4-11)1-2-8(7)12-5-13-9/h1-3,5H

Weigh it out

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

Work with 4-Chloroquinazoline-6-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

6-Bromo-4-chloro-quinazoline38267-96-854 % similar 4-Chloro-quinazoline5190-68-153 % similar 4,6-Dichloropyrimidine-5-carbonitrile5305-45-347 % similar 4-Chloro-6-nitroquinazoline19815-16-847 % similar 7-Bromo-4-chloroquinazoline573675-55-543 % similar 2-Chloro-4-cyanopyridine33252-30-142 % similar 3,4-Dichlorobenzonitrile6574-99-842 % similar 4-Chloro-6,7-dimethoxyquinazoline13790-39-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook