4-(diphenylamino)benzaldehyde

• ChemBase ID: 70043
• Molecular Formular: C19H15NO
• Molecular Mass: 273.3285
• Monoisotopic Mass: 273.11536411
• SMILES: C(=O)c1ccc(cc1)N(c1ccccc1)c1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15NO/c21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H
• InChIKey: UESSERYYFWCTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diphenylamino)benzaldehyde
• IUPAC Traditional name: 4-(diphenylamino)benzaldehyde
• Synonyms: 4-Formyltriphenylamine; 4-(Diphenylamino)benzaldehyde; 4-diphenylamino-benzaldehyde; 4-(N,N-Diphenylamino)benzaldehyde; 4-甲酰基三苯胺; 4-二苯胺基苯甲醛

Database IDs

• CAS Number: 4181-05-9; 833249; 4181/5/9
• MDL Number: MFCD00145131
• Beilstein Number: 2732795
• PubChem SID: 162035768; 24883517; 24866773
• PubChem CID: 77846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0073085
• LogD (pH = 7.4): 5.0073085
• Log P: 5.0073085
• Molar Refractivity: 85.8025 cm^3
• Polarizability: 32.597755 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 129-133 °C; 129-133 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: ≥97.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Loss on Drying: ≤3% loss on drying, 110 °C
• Empirical Formula (Hill Notation): C19H15NO

DETAILS

Sigma Aldrich - 647209

Packaging
5 g in glass bottle