4-chloro-6-phenylpyrimidine

• ChemBase ID: 118717
• Molecular Formular: C10H7ClN2
• Molecular Mass: 190.62898
• Monoisotopic Mass: 190.02977591
• SMILES: c1c(ncnc1Cl)c1ccccc1
• Canonical SMILES: Clc1ncnc(c1)c1ccccc1
• InChI: InChI=1S/C10H7ClN2/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H
• InChIKey: RHTJKTOWBBKGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-phenylpyrimidine
• IUPAC Traditional name: 4-chloro-6-phenylpyrimidine
• Synonyms: 4-chloro-6-phenylpyrimidine

Database IDs

• CAS Number: 3435-26-5
• MDL Number: MFCD00234604
• PubChem SID: 162098511
• PubChem CID: 593429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9070218
• LogD (pH = 7.4): 2.907033
• Log P: 2.907033
• Molar Refractivity: 53.3526 cm^3
• Polarizability: 21.434614 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.485

Product Information

• Purity: 95+%