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

• ChemBase ID: 140321
• Molecular Formular: C21H15NO3
• Molecular Mass: 329.3487
• Monoisotopic Mass: 329.10519335
• SMILES: c1cc(ccc1C=O)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O
• InChI: InChI=1S/C21H15NO3/c23-13-16-1-7-19(8-2-16)22(20-9-3-17(14-24)4-10-20)21-11-5-18(15-25)6-12-21/h1-15H
• InChIKey: YOXHQRNDWBRUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(4-formylphenyl)amino]benzaldehyde
• IUPAC Traditional name: 4-[bis(4-formylphenyl)amino]benzaldehyde
• Synonyms: 4,4′,4″-Nitrilotrisbenzaldehyde; 4,4′,4″-Triformyltriphenylamine; Tris(4-formylphenyl)amine; 4,4',4''-腈三苯甲醛; 三(4-苯甲酰基)胺; 三(4-甲酰苯基)胺

Database IDs

• CAS Number: 119001-43-3
• MDL Number: MFCD08276437
• PubChem SID: 162234565
• PubChem CID: 231956

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.432313
• LogD (pH = 7.4): 4.432313
• Log P: 4.432313
• Molar Refractivity: 98.9705 cm^3
• Polarizability: 36.322296 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-248 °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: 97%
• Empirical Formula (Hill Notation): C21H15NO3

DETAILS

Sigma Aldrich - 679658

Application
Used in preparation of triangular ligands for self-assembly into M4L4 tetrahedra.1
Packaging
5 g in glass bottle
500 mg in glass bottle