3-benzoylaniline

• ChemBase ID: 10296
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: c1cccc(c1)C(=O)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2
• InChIKey: FUADXEJBHCKVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoylaniline
• IUPAC Traditional name: benzophenone, 3-amino-
• Synonyms: (3-Aminophenyl)(phenyl)methanone; 3-Benzoylaniline; 3-Aminobenzophenone 98%; 3-Aminobenzophenone; 3-Aminobenzophenone; 3-benzoylaniline; 3-氨基苯并苯酮; 3-氨基二苯甲酮; 3-氨基苯甲酮

Database IDs

• CAS Number: 2835-78-1
• EC Number: 220-614-4
• MDL Number: MFCD00017103
• Beilstein Number: 2209413
• PubChem SID: 24855409; 160973603
• PubChem CID: 17817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6012378
• LogD (pH = 7.4): 2.6036422
• Log P: 2.603673
• Molar Refractivity: 61.3339 cm^3
• Polarizability: 23.144844 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84 °C(lit.); 84-88°C; 85 - 87°C; 85-87°C; 87°C
• Hydrophobicity(logP): 2.463

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DJ0170000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 97+%; 98%
• Linear Formula: H2NC6H4C(O)C6H5

DETAILS

MP Biomedicals - 05220214

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 255254

Packaging
5 g in glass bottle