4-amino-N-phenylbenzamide

• ChemBase ID: 23396
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: C(=O)(Nc1ccccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H12N2O/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h1-9H,14H2,(H,15,16)
• InChIKey: QHWDUJPWCGEBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-phenylbenzamide
• IUPAC Traditional name: benzamide, 4-amino-N-phenyl-
• Synonyms: 4-Amino-N-phenylbenzamide; 4-Aminobenzanilide; 4-氨基苯甲酰苯胺

Database IDs

• CAS Number: 782-45-6
• EC Number: 212-313-1
• MDL Number: MFCD00017107
• PubChem SID: 160986703; 24882987
• PubChem CID: 69910

CALCULATED PROPERTIES

• Acid pKa: 12.641852
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2351384
• LogD (pH = 7.4): 2.236189
• Log P: 2.2362046
• Molar Refractivity: 66.2919 cm^3
• Polarizability: 24.08282 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131 °C(lit.); 134 - 136°C
• Hydrophobicity(logP): 1.743

Safety Information

• Storage Warning: IRRITANT
• RTECS: CV2335000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-43
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: H2NC6H4CONHC6H5

DETAILS

Sigma Aldrich - 638897

Packaging
5 g in glass bottle