4-[(4-formylphenyl)(phenyl)amino]benzaldehyde

• ChemBase ID: 140313
• Molecular Formular: C20H15NO2
• Molecular Mass: 301.3386
• Monoisotopic Mass: 301.11027873
• SMILES: c1ccc(cc1)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccccc1
• InChI: InChI=1S/C20H15NO2/c22-14-16-6-10-19(11-7-16)21(18-4-2-1-3-5-18)20-12-8-17(15-23)9-13-20/h1-15H
• InChIKey: DOUAFMIJGIUWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-formylphenyl)(phenyl)amino]benzaldehyde
• IUPAC Traditional name: 4-[(4-formylphenyl)(phenyl)amino]benzaldehyde
• Synonyms: 4,4′-(Phenylimino)bisbenzaldehyde; Bis(4-formylphenyl)aniline; Bis(4-formylphenyl)phenylamine; 4,4′-Diformyltriphenylamine; N,N-二(4-甲酰苯基)苯胺; 双(4-甲酰苯基)苯胺

Database IDs

• CAS Number: 53566-95-3
• MDL Number: MFCD03070375
• PubChem SID: 24885562; 162234557
• PubChem CID: 819489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.719811
• LogD (pH = 7.4): 4.719811
• Log P: 4.719811
• Molar Refractivity: 92.3865 cm^3
• Polarizability: 34.44968 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-146 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H413
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C20H15NO2

DETAILS

Sigma Aldrich - 680400

Packaging
1 g in glass bottle