5-chloropyrimidine

• ChemBase ID: 67555
• Molecular Formular: C4H3ClN2
• Molecular Mass: 114.53302
• Monoisotopic Mass: 113.99847579
• SMILES: c1ncc(cn1)Cl
• Canonical SMILES: Clc1cncnc1
• InChI: InChI=1S/C4H3ClN2/c5-4-1-6-3-7-2-4/h1-3H
• InChIKey: ZLNPDTOTEVIMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidine
• IUPAC Traditional name: pyrimidine, 5-chloro-
• Synonyms: 5-Chloropyrimidine

Database IDs

• CAS Number: 17180-94-8
• MDL Number: MFCD03840717
• PubChem SID: 162033290
• PubChem CID: 12600384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.65377533
• LogD (pH = 7.4): 0.65378004
• Log P: 0.6537801
• Molar Refractivity: 27.5271 cm^3
• Polarizability: 10.482989 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%