N-(4-bromophenyl)-4-{4-[(4-bromophenyl)(phenyl)amino]phenyl}-N-phenylaniline

• ChemBase ID: 139885
• Molecular Formular: C36H26Br2N2
• Molecular Mass: 646.41304
• Monoisotopic Mass: 644.04627284
• SMILES: c1ccc(cc1)N(c1ccc(cc1)c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)Br)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)N(c1ccccc1)c1ccc(cc1)c1ccc(cc1)N(c1ccc(cc1)Br)c1ccccc1
• InChI: InChI=1S/C36H26Br2N2/c37-29-15-23-35(24-16-29)39(31-7-3-1-4-8-31)33-19-11-27(12-20-33)28-13-21-34(22-14-28)40(32-9-5-2-6-10-32)36-25-17-30(38)18-26-36/h1-26H
• InChIKey: KKZPWVLMUUASEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-4-{4-[(4-bromophenyl)(phenyl)amino]phenyl}-N-phenylaniline
• IUPAC Traditional name: N-(4-bromophenyl)-4-{4-[(4-bromophenyl)(phenyl)amino]phenyl}-N-phenylaniline
• Synonyms: 4,4′-Bis[(4-bromophenyl)phenylamino]biphenyl; 4,4′-双[(4-溴苯基)苯氨基]联苯

Database IDs

• CAS Number: 344782-48-5
• MDL Number: MFCD08276784
• PubChem SID: 162234132; 24884215
• PubChem CID: 16217991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.801097
• LogD (pH = 7.4): 11.801097
• Log P: 11.801097
• Molar Refractivity: 172.7608 cm^3
• Polarizability: 67.18133 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 103-135 °C (polymorphic)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Empirical Formula (Hill Notation): C36H26Br2N2

DETAILS

Sigma Aldrich - 656674

Packaging
1 g in glass bottle