4-(pyrimidin-2-yl)benzoyl chloride

• ChemBase ID: 75855
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: n1cccnc1c1ccc(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1ncccn1
• InChI: InChI=1S/C11H7ClN2O/c12-10(15)8-2-4-9(5-3-8)11-13-6-1-7-14-11/h1-7H
• InChIKey: AQFRTZZTRGGBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yl)benzoyl chloride
• IUPAC Traditional name: 4-(pyrimidin-2-yl)benzoyl chloride
• Synonyms: 4-Pyrimidin-2-ylbenzoyl chloride

Database IDs

• CAS Number: 679806-84-9
• MDL Number: MFCD09064974
• PubChem SID: 162040773
• PubChem CID: 21092945

CALCULATED PROPERTIES

• 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): 2.480774
• LogD (pH = 7.4): 2.4808278
• Log P: 2.4808285
• Molar Refractivity: 69.2481 cm^3
• Polarizability: 22.558327 Å^3

PROPERTIES

Physical Property

• Melting Point: 172.5-175°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%