4-Chloropyrimidine

HCID 642834

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 17180-93-7
Standard SMILES: Clc1ccncn1
InChIKey: DBPKMSBWOKAKLA-UHFFFAOYSA-N
Molecular formula: C4H3ClN2
Average molar mass: 114.53 g/mol
Monoisotopic mass: 113.99847578

Names & identifiers

Preferred name: 4-Chloropyrimidine
IUPAC: 4-chloropyrimidine
English name: 4-Chloropyrimidine
Molecular formula: C4H3ClN2
Molecular weight: 114.53

Names & synonyms

4-chloropyrimidine17180-93-7pyrimidine, 4-chloro-DTXSID70349079RefChem:98619DTXCID80300151845-733-4InChI=1/C4H3ClN2/c5-4-1-2-6-3-7-4/h1-34-Chloro-pyrimidineCHEMBL5440641MFCD082346136-chloropyrimidine

Show more names

4-Chlor-pyrimidin4-Chloropyrimidine hydroc...4-ChloropyriMidine(HCL forM)4-Chloropyrimidine (as HCl salt)Pyrimidine, 4-chloro- (6CI,8CI,9CI)

GD3LF7TVB2SCHEMBL86861SCHEMBL357611SCHEMBL447501SCHEMBL4494334-chloropyrimidine, AldrichCPRSCHEMBL10342718SCHEMBL29461245

Database identifiers

CAS: 17180-93-7
PubChem CID: 642834
DTXSID: DTXSID70349079
ChEMBL: CHEMBL5440641
UNII: GD3LF7TVB2
EC Number: 845-733-4
Nikkaji: J270.677F

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 57.7

Physicochemical properties

Melting point: 160 · 160-170 °C (decomp)
Boiling point: 173 · 173.0±13.0 °C(Predicted)
Density: 1.303 · 1.303±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Dichloromethane (Slightly), Chloroform (Slightly)
pka: 0.11 · 0.11±0.10(Predicted)
form: Oil
color: Brown to Dark Brown
Stability: Moisture Sensitive, Unstable in Aqueous Solution, Unstable in DMSO
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: Xn
Risk Statements: 22 · 22
HS Code: 29335990 · 29335990