4-chloropyrimidine

• ChemBase ID: 262773
• Molecular Formular: C4H3ClN2
• Molecular Mass: 114.53302
• Monoisotopic Mass: 113.99847579
• SMILES: n1c(ccnc1)Cl
• Canonical SMILES: Clc1ccncn1
• InChI: InChI=1S/C4H3ClN2/c5-4-1-2-6-3-7-4/h1-3H
• InChIKey: DBPKMSBWOKAKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyrimidine
• IUPAC Traditional name: pyrimidine, 4-chloro-
• Synonyms: 4-chloropyrimidine

Database IDs

• CAS Number: 17180-93-7
• MDL Number: MFCD08234613
• PubChem SID: 164318683
• PubChem CID: 642834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87391835
• LogD (pH = 7.4): 0.8739568
• Log P: 0.87395734
• Molar Refractivity: 28.5884 cm^3
• Polarizability: 10.515882 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.439

Product Information

• Purity: 95%; 98%