4-(4-aminobenzoyl)aniline

• ChemBase ID: 148962
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: c1cc(ccc1C(=O)c1ccc(cc1)N)N
• Canonical SMILES: O=C(c1ccc(cc1)N)c1ccc(cc1)N
• InChI: InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2
• InChIKey: ZLSMCQSGRWNEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminobenzoyl)aniline
• IUPAC Traditional name: 4-(4-aminobenzoyl)aniline
• Synonyms: 4,4′-Diaminobenzophenone; 4,4′-二氨基二苯甲酮

Database IDs

• CAS Number: 611-98-3
• MDL Number: MFCD00038138
• Beilstein Number: 2211861
• PubChem SID: 162243132; 24859695; 24863549
• PubChem CID: 69149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7715608
• LogD (pH = 7.4): 1.7747067
• Log P: 1.7747469
• Molar Refractivity: 66.0343 cm^3
• Polarizability: 24.266813 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-247 °C; 243-247 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 97%
• Grade: purum
• Linear Formula: (H2NC6H4)2CO

DETAILS

Sigma Aldrich - 378259

Packaging
5 g in glass bottle