2-benzyl-4,6-dichloropyrimidine

• ChemBase ID: 79625
• Molecular Formular: C11H8Cl2N2
• Molecular Mass: 239.10062
• Monoisotopic Mass: 238.00645363
• SMILES: n1c(nc(cc1Cl)Cl)Cc1ccccc1
• Canonical SMILES: Clc1cc(Cl)nc(n1)Cc1ccccc1
• InChI: InChI=1S/C11H8Cl2N2/c12-9-7-10(13)15-11(14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: ACEVCJQVGFNGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4,6-dichloropyrimidine
• IUPAC Traditional name: 2-benzyl-4,6-dichloropyrimidine
• Synonyms: 2-Benzyl-4,6-dichloropyrimidine

Database IDs

• CAS Number: 3740-82-7
• MDL Number: MFCD00102149
• PubChem SID: 162044388
• PubChem CID: 2775259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.076016
• LogD (pH = 7.4): 4.076016
• Log P: 4.076016
• Molar Refractivity: 63.8008 cm^3
• Polarizability: 23.782452 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-57°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%