2-(4-bromophenyl)-4-(chloromethyl)pyrimidine

• ChemBase ID: 242056
• Molecular Formular: C11H8BrClN2
• Molecular Mass: 283.55162
• Monoisotopic Mass: 281.95593795
• SMILES: c1(nc(ccn1)CCl)c1ccc(cc1)Br
• Canonical SMILES: ClCc1ccnc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H8BrClN2/c12-9-3-1-8(2-4-9)11-14-6-5-10(7-13)15-11/h1-6H,7H2
• InChIKey: NYBBQCXRGIHZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16866718
• PubChem SID: 164297966
• PubChem CID: 62747245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9476802
• LogD (pH = 7.4): 3.947716
• Log P: 3.9477165
• Molar Refractivity: 75.1009 cm^3
• Polarizability: 25.237549 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 3.219

Product Information

• Purity: 95%