2-Chloro-5-pyrimidinecarbonitrile

HCID 21473592

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Basic information

CAS: 1753-50-0
Standard SMILES: N#Cc1cnc(Cl)nc1
InChIKey: FXQSUQZXESNFNH-UHFFFAOYSA-N
Molecular formula: C5H2ClN3
Average molar mass: 139.54 g/mol
Monoisotopic mass: 138.99372474

Names & identifiers

Preferred name: 2-Chloro-5-pyrimidinecarbonitrile
IUPAC: 2-chloropyrimidine-5-carbonitrile
English name: 2-Chloropyrimidine-5-carbonitrile
Molecular formula: C5H2ClN3
Molecular weight: 139.54

Names & synonyms

2-chloro-5-PyrimidinecarbonitrileRefChem:469452800-051-61753-50-02-chloropyrimidine-5-carbonitrile5-PYRIMIDINECARBONITRILE, 2-CHLORO-MFCD106971452-Chloro-pyrimidine-5-carbonitrile5-pyrimidinecarbonitrile, 2-chloro- (7ci,8ci)5-Pyrimidinecarbonitrile,2-chloro-2-CHLORO-5-CYANOPYRIMIDINEAKOS006305559

Show more names

2-Chloro-5-pyriMidinecarb...2-Chloro-5-pyriMidinecarbonitril5-Pyrimidinecarbonitrile, 2-chloro- (7CI,8CI) ISO 9001：2015 REACH

FT-0645927SCHEMBL612921DTXSID00614368BBL103272CS-W00373CS-W003736PB20472AC-25581

Database identifiers

CAS: 1753-50-0
PubChem CID: 21473592
DTXSID: DTXSID00614368
EC Number: 800-051-6

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 49.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 130

Physicochemical properties

Melting point: 130 · 130-132 °C
Boiling point: 331.3 · 331.3±15.0 °C(Predicted)
Density: 1.43 · 1.43±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -4.13 · -4.13±0.22(Predicted)
Appearance: Light brown to yellow Solid
InChI: InChI=1S/C5H2ClN3/c6-5-8-2-4(1-7)3-9-5/h2-3H
InChIKey: FXQSUQZXESNFNH-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(C#N)C=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (87.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 32 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (96.9%)

Safety data

hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313