4-(4-chlorobenzoyl)pyridine

• ChemBase ID: 90269
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: n1ccc(cc1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccncc1
• InChI: InChI=1S/C12H8ClNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H
• InChIKey: YMTFKKLFLLAFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzoyl)pyridine
• IUPAC Traditional name: 4-(4-chlorobenzoyl)pyridine
• Synonyms: 4-[(4-chlorophenyl)carbonyl]pyridine; (4-Chlorophenyl)pyridin-4-ylmethanone; 4-(4-Chlorobenzoyl)pyridine; 4-(4-Chlorobenzoyl)pyridine; 4-(4-氯苯甲酰)吡啶; 4-(4-氯苯甲酰基)吡啶

Database IDs

• CAS Number: 14548-48-2
• EC Number: 238-587-2
• MDL Number: MFCD00006431
• PubChem SID: 24892518; 162077101
• PubChem CID: 98503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.817137
• LogD (pH = 7.4): 2.818948
• Log P: 2.8189712
• Molar Refractivity: 59.2814 cm^3
• Polarizability: 22.942959 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C; 107-109°C; 107-109°C; 108-110 °C(lit.)
• Hydrophobicity(logP): 2.793

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 99+%
• Empirical Formula (Hill Notation): C12H8ClNO