2-Chloropyrimidine-4-carbonitrile

HCID 246647

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 75833-38-4
Standard SMILES: N#Cc1ccnc(Cl)n1
InChIKey: HXVQPZSXXYOZMP-UHFFFAOYSA-N
Molecular formula: C5H2ClN3
Average molar mass: 139.54 g/mol
Monoisotopic mass: 138.99372474

Names & identifiers

Preferred name: 2-Chloropyrimidine-4-carbonitrile
IUPAC: 2-chloropyrimidine-4-carbonitrile
English name: 2-Chloropyrimidine-4-carbonitrile
Molecular formula: C5H2ClN3
Molecular weight: 139.54

Names & synonyms

2-chloropyrimidine-4-carbonitrileDTXSID70289249RefChem:470518DTXCID70240395687-747-175833-38-42-Chloro-4-pyrimidinecarbonitrile2-Chloro-4-cyanopyrimidineMFCD002349892-chloro-pyrimidine-4-carbonitrileSCHEMBL180462-chloropyrimidin-4-carbonitrile

Show more names

2-Amino-4-cyanopyrimidine2-chloro-4-cyanopyrmidine2-ChloropyriMidine-4-carb...4-PyriMidinecarbonitrile,2-chloro-4-Pyrimidinecarbonitrile, 2-chloro- (7CI,9CI)2-Chloropyrimidine-4-carbonitrile ISO 9001：2015 REACH2-Chloro-4-cyanopyrimidine, 2-Chloro-4-cyano-1,3-diazine

2-Chloro-4-pyrimidinecarbonitrile #NSC-59978KC-0738SY0192684-PYRIMIDINECARBONITRILE, 2-CHLORO-BCP26283NSC59978A9630

Database identifiers

CAS: 75833-38-4
PubChem CID: 246647
DTXSID: DTXSID70289249
EC Number: 687-747-1

Properties

Computed structural properties

XLogP: 1.2
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: 138

Physicochemical properties

Melting point: 53 · 53-55°
Boiling point: 331.3 · 331.3±15.0 °C(Predicted)
Density: 1.43 · 1.43
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder
pka: -4.96 · -4.96±0.20(Predicted)
color: Off-white to faint yellow/beige
InChI: InChI=1S/C5H2ClN3/c6-5-8-2-1-4(3-7)9-5/h1-2H
InChIKey: HXVQPZSXXYOZMP-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC(C#N)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36/37
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29335990 · 29335990
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302+H312+H332 (20%): 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, P316, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (60%)

Safety data

wgk: 3
ridadr: 3439
hs_code: 29335990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37
hazard_class: IRRITANT
Hazard statements: H302
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280-P305+P351+P338