5-(chloromethyl)-2-(4-chlorophenyl)pyrimidine

• ChemBase ID: 238669
• Molecular Formular: C11H8Cl2N2
• Molecular Mass: 239.10062
• Monoisotopic Mass: 238.00645363
• SMILES: c1(ncc(cn1)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8Cl2N2/c12-5-8-6-14-11(15-7-8)9-1-3-10(13)4-2-9/h1-4,6-7H,5H2
• InChIKey: HQFCPXMNKKWWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(4-chlorophenyl)pyrimidine
• IUPAC Traditional name: 5-(chloromethyl)-2-(4-chlorophenyl)pyrimidine
• Synonyms: 5-(chloromethyl)-2-(4-chlorophenyl)pyrimidine

Database IDs

• MDL Number: MFCD16869085
• PubChem SID: 164294579
• PubChem CID: 62755895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5810108
• LogD (pH = 7.4): 3.581048
• Log P: 3.5810485
• Molar Refractivity: 72.8051 cm^3
• Polarizability: 24.338163 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%