4-phenylbenzamide

• ChemBase ID: 142842
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: c1ccc(cc1)c1ccc(cc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H11NO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,14,15)
• InChIKey: LUQVCHRDAGWYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbenzamide
• IUPAC Traditional name: 4-phenylbenzamide
• Synonyms: 4-Phenylbenzamide; Biphenyl-4-carboxamide; 4-phenylbenzamide; 4-苯基苯甲酰胺; 4-联苯基甲酰胺; 联苯-4-甲酰氨

Database IDs

• CAS Number: 3815-20-1
• MDL Number: MFCD00017573
• Beilstein Number: 2614166
• PubChem SID: 162237068
• PubChem CID: 602506

CALCULATED PROPERTIES

• Acid pKa: 14.469806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4711108
• LogD (pH = 7.4): 2.4711115
• Log P: 2.4711115
• Molar Refractivity: 60.2726 cm^3
• Polarizability: 24.1778 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C; 227-229°C; 229-233 °C
• Hydrophobicity(logP): 2.543

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C13H11NO

DETAILS

Sigma Aldrich - 694762

Packaging
1 g in glass bottle