N-(4-aminophenyl)benzamide

• ChemBase ID: 22720
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: C(=O)(Nc1ccc(N)cc1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)
• InChIKey: GTTFJYUWPUKXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)benzamide
• IUPAC Traditional name: N-(4-aminophenyl)benzamide
• Synonyms: N-(4-Aminophenyl)benzamide; N-(4-Aminophenyl)benzamide; 4'-Aminobenzanilide; Benzoic Acid-(4-amino-anilide); N-(4-Amino-phenyl)-benzamide; 4'-Aminobenzanilide; p-AMINOBENZANILIDE; 4′-Aminobenzanilide; 4'-苯甲酰胺基苯胺; 4′-氨基苯甲酰苯胺

Database IDs

• CAS Number: 17625-83-1
• EC Number: 241-603-0
• MDL Number: MFCD00035777
• PubChem SID: 160986027; 24873862
• PubChem CID: 87196

CALCULATED PROPERTIES

• Acid pKa: 14.724007
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.225902
• LogD (pH = 7.4): 2.2360735
• Log P: 2.2362046
• Molar Refractivity: 66.2919 cm^3
• Polarizability: 24.082396 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: 120-122°C; 127-131 °C(lit.); 127-131°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• 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%
• Linear Formula: C6H5CONHC6H4NH2

DETAILS

Sigma Aldrich - 516090

Packaging
25 g in glass bottle