4-chloro-6-(4-chlorophenyl)pyrimidine

• ChemBase ID: 114327
• Molecular Formular: C10H6Cl2N2
• Molecular Mass: 225.07404
• Monoisotopic Mass: 223.99080356
• SMILES: c1c(ncnc1Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncnc(c1)Cl
• InChI: InChI=1S/C10H6Cl2N2/c11-8-3-1-7(2-4-8)9-5-10(12)14-6-13-9/h1-6H
• InChIKey: MKNGXRJNEVAVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-chlorophenyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(4-chlorophenyl)pyrimidine
• Synonyms: 4-chloro-6-(4-chlorophenyl)pyrimidine

Database IDs

• MDL Number: MFCD09861686
• PubChem SID: 162099438
• PubChem CID: 24902089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5110667
• LogD (pH = 7.4): 3.5110776
• Log P: 3.5110776
• Molar Refractivity: 58.1574 cm^3
• Polarizability: 23.28233 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.077

Product Information

• Purity: 95+%