3-(4-fluoro-3-methylbenzoyl)pyridine

• ChemBase ID: 270396
• Molecular Formular: C13H10FNO
• Molecular Mass: 215.2230032
• Monoisotopic Mass: 215.07464217
• SMILES: C(=O)(c1cc(c(cc1)F)C)c1cnccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)c1cccnc1
• InChI: InChI=1S/C13H10FNO/c1-9-7-10(4-5-12(9)14)13(16)11-3-2-6-15-8-11/h2-8H,1H3
• InChIKey: WNIOHNLBJIIKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluoro-3-methylbenzoyl)pyridine
• IUPAC Traditional name: 3-(4-fluoro-3-methylbenzoyl)pyridine
• Synonyms: 3-[(4-fluoro-3-methylphenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD12808133
• PubChem SID: 164326306
• PubChem CID: 50987685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8644717
• LogD (pH = 7.4): 2.8709662
• Log P: 2.8710496
• Molar Refractivity: 59.7342 cm^3
• Polarizability: 22.49596 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.747

Product Information

• Purity: 95%