2-phenylpyrimidine-5-carbonyl chloride

• ChemBase ID: 77632
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: n1c(ncc(c1)C(=O)Cl)c1ccccc1
• Canonical SMILES: ClC(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C11H7ClN2O/c12-10(15)9-6-13-11(14-7-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: ALJPJRINUUKTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyrimidine-5-carbonyl chloride
• IUPAC Traditional name: 2-phenylpyrimidine-5-carbonyl chloride
• Synonyms: 5-(Chlorocarbonyl)-2-phenylpyrimidine; 2-Phenylpyrimidine-5-carbonyl chloride 97%; 2-phenylpyrimidine-5-carbonyl chloride

Database IDs

• CAS Number: 122774-00-9
• MDL Number: MFCD09817549
• PubChem SID: 162042504
• PubChem CID: 10632637

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4808266
• LogD (pH = 7.4): 2.4808285
• Log P: 2.4808285
• Molar Refractivity: 69.2481 cm^3
• Polarizability: 22.564087 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174.5-176°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 97%