1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine

• ChemBase ID: 141518
• Molecular Formular: C26H32N2
• Molecular Mass: 372.54568
• Monoisotopic Mass: 372.25654903
• SMILES: CCCCc1ccc(cc1)Nc1ccc(cc1)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)Nc1ccc(cc1)Nc1ccc(cc1)CCCC
• InChI: InChI=1S/C26H32N2/c1-3-5-7-21-9-13-23(14-10-21)27-25-17-19-26(20-18-25)28-24-15-11-22(12-16-24)8-6-4-2/h9-20,27-28H,3-8H2,1-2H3
• InChIKey: XFNDFNOXZWWULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine
• Synonyms: N,N′-Bis(4-butylphenyl)benzene-1,4-diamine; N1,N4-Bis(4-butylphenyl)benzene-1,4-diamine; N,N′-双(4-丁基苯基)苯-1,4-二胺; N1,N4-双(4-丁基苯基)苯-1,4-二胺

Database IDs

• CAS Number: 372200-88-9
• MDL Number: MFCD10000890
• PubChem SID: 162235752
• PubChem CID: 71077955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.546502
• LogD (pH = 7.4): 8.547341
• Log P: 8.547352
• Molar Refractivity: 120.7188 cm^3
• Polarizability: 46.49259 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 125-129 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C26H32N2

DETAILS

Sigma Aldrich - 688061

Application
Monomer for synthesis of charge transport and light emitting polymers.1
Packaging
1 g in glass bottle