2-(4-chlorobenzoyl)pyrimidine

• ChemBase ID: 234908
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: c1(C(=O)c2ccc(cc2)Cl)ncccn1
• Canonical SMILES: O=C(c1ncccn1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClN2O/c12-9-4-2-8(3-5-9)10(15)11-13-6-1-7-14-11/h1-7H
• InChIKey: CQXSPCXVLBTZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)pyrimidine
• IUPAC Traditional name: 2-(4-chlorobenzoyl)pyrimidine
• Synonyms: 2-[(4-chlorophenyl)carbonyl]pyrimidine

Database IDs

• MDL Number: MFCD00160472
• PubChem SID: 164290818
• PubChem CID: 12372977

CALCULATED PROPERTIES

• Log P: 2.6200476
• Molar Refractivity: 57.7635 cm^3
• Polarizability: 22.074345 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.620047
• LogD (pH = 7.4): 2.6200476

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%