4-benzoylpyridine

• ChemBase ID: 87546
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: n1ccc(cc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H
• InChIKey: SKFLCXNDKRUHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylpyridine
• IUPAC Traditional name: 4-benzoylpyridine
• Synonyms: 4-Benzoylpyridine; Phenyl(pyridin-4-yl)methanone; 4-Benzoylpyridine; phenyl(pyridin-4-yl)methanone; Phenyl 4-pyridyl ketone; 4-苯)酰基 吡啶

Database IDs

• CAS Number: 14548-46-0
• EC Number: 238-586-7
• MDL Number: MFCD00006430
• Beilstein Number: 3864
• PubChem SID: 162074586
• PubChem CID: 26731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.213093
• LogD (pH = 7.4): 2.2149034
• Log P: 2.2149265
• Molar Refractivity: 54.4766 cm^3
• Polarizability: 21.095741 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C; 70-73°C
• Boiling Point: 130-131°C/1mm; 315°C
• Flash Point: 150°C; 150°C(302°F)

Safety Information

• Storage Warning: Irritant
• RTECS: OB6402000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05214286

MP Biomedicals Rare Chemical collection