1-N,1-N-bis[4-(diethylamino)phenyl]-4-N,4-N-diethylbenzene-1,4-diamine

• ChemBase ID: 148433
• Molecular Formular: C30H42N4
• Molecular Mass: 458.68128
• Monoisotopic Mass: 458.34094736
• SMILES: CCN(CC)c1ccc(cc1)N(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)N(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC)CC
• InChI: InChI=1S/C30H42N4/c1-7-31(8-2)25-13-19-28(20-14-25)34(29-21-15-26(16-22-29)32(9-3)10-4)30-23-17-27(18-24-30)33(11-5)12-6/h13-24H,7-12H2,1-6H3
• InChIKey: HWNGZPYALGWORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-bis[4-(diethylamino)phenyl]-4-N,4-N-diethylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-bis[4-(diethylamino)phenyl]-4-N,4-N-diethylbenzene-1,4-diamine
• Synonyms: Tris[4-(diethylamino)phenyl]amine; 三[4-(二乙氨基)苯基]胺

Database IDs

• CAS Number: 47743-70-4
• MDL Number: MFCD03427174
• PubChem SID: 24879553; 162242609
• PubChem CID: 170520

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6214395
• LogD (pH = 7.4): 7.5999227
• Log P: 7.759785
• Molar Refractivity: 150.9959 cm^3
• Polarizability: 56.25147 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 104-106 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: 99%
• Linear Formula: [(C2H5)2NC6H4]3N

DETAILS

Sigma Aldrich - 556394

Application
Intermediate for photochromic dye. Hole transporting material.
Packaging
1 g in glass bottle