{phenyl[(phenylmethylidene)amino]methyl}(phenylmethylidene)amine

• ChemBase ID: 149983
• Molecular Formular: C21H18N2
• Molecular Mass: 298.38102
• Monoisotopic Mass: 298.14699859
• SMILES: c1ccc(cc1)/C=N/C(/N=C/c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(/N=C/c1ccccc1)/N=C/c1ccccc1
• InChI: InChI=1S/C21H18N2/c1-4-10-18(11-5-1)16-22-21(20-14-8-3-9-15-20)23-17-19-12-6-2-7-13-19/h1-17,21H
• InChIKey: VUYRFIIFTJICNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {phenyl[(phenylmethylidene)amino]methyl}(phenylmethylidene)amine
• IUPAC Traditional name: {phenyl[(phenylmethylidene)amino]methyl}(phenylmethylidene)amine
• Synonyms: N,N′-Dibenzylidenetoluene-α,α-diamine; Hydrobenzamide; 三亚苄二胺; 三苯甲醛缩二胺

Database IDs

• CAS Number: 92-29-5
• EC Number: 202-144-1
• MDL Number: MFCD00022039
• PubChem SID: 24850220; 162244145
• PubChem CID: 9566477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7223663
• LogD (pH = 7.4): 5.7229896
• Log P: 5.7229977
• Molar Refractivity: 96.5728 cm^3
• Polarizability: 36.5784 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 102-105 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: C6H5CH(N=CHC6H5)2

DETAILS

Sigma Aldrich - 167649

Packaging
50 g in glass bottle