2-(3-chlorophenyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 806256
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: c1(cnc(nc1)c1cc(ccc1)Cl)C=O
• Canonical SMILES: O=Cc1cnc(nc1)c1cccc(c1)Cl
• InChI: InChI=1S/C11H7ClN2O/c12-10-3-1-2-9(4-10)11-13-5-8(7-15)6-14-11/h1-7H
• InChIKey: IPUCTROOLKJTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(3-chlorophenyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(3-CHLOROPHENYL)PYRIMIDINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 928713-22-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6700113
• LogD (pH = 7.4): 2.6700156
• Log P: 2.6700158
• Molar Refractivity: 69.5222 cm^3
• Polarizability: 22.578552 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%