3-(3-aminobenzoyl)aniline

• ChemBase ID: 110139
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: Nc1cc(ccc1)C(=O)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H12N2O/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H,14-15H2
• InChIKey: TUQQUUXMCKXGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminobenzoyl)aniline
• IUPAC Traditional name: 3-(3-aminobenzoyl)aniline; 3,3'-diaminodiphenyl ketone
• Synonyms: 3,3'-DIAMINOBENZOPHENONE; 3,3'-Diaminobenzophenone; 3

Database IDs

• CAS Number: 611-79-0
• EC Number: 210-281-3
• MDL Number: MFCD00014774
• Beilstein Number: 2837605
• PubChem SID: 162095749
• PubChem CID: 69145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7696142
• LogD (pH = 7.4): 1.774682
• Log P: 1.7747469
• Molar Refractivity: 66.0343 cm^3
• Polarizability: 24.268309 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152°C
• Boiling Point: 285°C/11mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90+%

DETAILS

MP Biomedicals - 05213891

MP Biomedicals Rare Chemical collection