CAS 5305-45-3 4,6-Dichloropyrimidine-5-carbonitrile (HCID 599371)

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Basic information

CAS: 5305-45-3
Standard SMILES: N#Cc1c(Cl)ncnc1Cl
InChIKey: IPEBKIMUIHKZJP-UHFFFAOYSA-N
Molecular formula: C5HCl2N3
Average molar mass: 173.98 g/mol
Monoisotopic mass: 172.95475239

Names & identifiers

Preferred name: 4,6-Dichloropyrimidine-5-carbonitrile
IUPAC: 4,6-dichloropyrimidine-5-carbonitrile
English name: 4,6-dichloropyrimidine-5-carbonitrile
Molecular formula: C5HCl2N3
Molecular weight: 173.99

Names & synonyms

4,6-dichloropyrimidine-5-carbonitrile5305-45-3DTXSID60344775RefChem:508043DTXCID20295850837-250-24,6-Dichloro-5-cyanopyrimidine4,6-dichloro-pyrimidine-5-carbonitrileMFCD084603935-Pyrimidinecarbonitrile, 4,6-dichloro-4,6-Dichloro-5-pyrimidinecarbonitrileSCHEMBL287569

Show more names

4,6-Dichloro-5-cyanopyriM...4,6-Dichloropyrimidin-5-carbonitrile4,6-dichloropyrimidine-5-carbonitrile CAS4-aMino-2,6-dichloropyriMidine-5-carbonitrile4,6-Dichloropyrimidine-5-carbonitrile 4,6-Dichloro-5-cyanopyrimidine

SCHEMBL8164586CS-D1611AKOS006290978GS-5883PB295454,6-Dichloro-5-pyrimidinecarbonitrile #SY006107DB-010244

Database identifiers

CAS: 5305-45-3
PubChem CID: 599371
DTXSID: DTXSID60344775
EC Number: 837-250-2
Nikkaji: J46.765K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 49.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 145 °C · 145 °C
Boiling point: 335.2 · 335.2±37.0 °C(Predicted)
Density: 1.6 · 1.60
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -7 · -7.00±0.26(Predicted)
Appearance: White to yellow Solid
InChI: InChI=1S/C5HCl2N3/c6-4-3(1-8)5(7)10-2-9-4/h2H
InChIKey: IPEBKIMUIHKZJP-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(C#N)C(Cl)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses4,6-dichloropyrimidine-5-carbonitrile can be used as organic synthesis intermediate and pharmaceutical intermediate, mainly used in laboratory research and development process and chemical production process.