4-(4-fluorobenzoyl)pyridine

• ChemBase ID: 4571
• Molecular Formular: C12H8FNO
• Molecular Mass: 201.1964232
• Monoisotopic Mass: 201.0589921
• SMILES: Fc1ccc(cc1)C(=O)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccncc1
• InChI: InChI=1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H
• InChIKey: WTRWBYGUMQEFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorobenzoyl)pyridine
• IUPAC Traditional name: 4-(4-fluorobenzoyl)pyridine
• Synonyms: (4-fluorophenyl)(pyridin-4-yl)methanone; 4-Fluorophenyl 4-pyridyl ketone; 4-(4-Fluorobenzoyl)pyridine; 4-[(4-fluorophenyl)carbonyl]pyridine; 4-(4-Fluorobenzoyl)pyridine; 1-Fluoro-4-[(pyridin-4-yl)carbonyl]benzene; 4-(4-氟苯(甲)酰)吡啶

Database IDs

• CAS Number: 41538-36-7
• MDL Number: MFCD02683088
• PubChem SID: 99443388; 160968003
• PubChem CID: 7023019

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.355774
• LogD (pH = 7.4): 2.357605
• Log P: 2.3576283
• Molar Refractivity: 54.693 cm^3
• Polarizability: 20.732021 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.0
• LOG S: -2.57
• Solubility (Water): 5.47e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 85-87°C; 85-87°C
• Hydrophobicity(logP): 2.248

Safety Information

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

Product Information

• Purity: 95%; 99%

DETAILS

DrugBank - DB06917

Drug information: experimental