3-bromo-N,N-diphenylaniline

• ChemBase ID: 144599
• Molecular Formular: C18H14BrN
• Molecular Mass: 324.21446
• Monoisotopic Mass: 323.03096145
• SMILES: c1ccc(cc1)N(c1ccccc1)c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H14BrN/c19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H
• InChIKey: YDXLVFKTOSKBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-diphenylaniline
• IUPAC Traditional name: 3-bromo-N,N-diphenylaniline
• Synonyms: 3-Bromo-N,N-diphenylaniline; 3-溴-N,N-二苯基苯胺

Database IDs

• CAS Number: 78600-33-6
• MDL Number: MFCD06798123
• PubChem SID: 162238811; 24883542
• PubChem CID: 16217851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0635586
• LogD (pH = 7.4): 6.0635586
• Log P: 6.0635586
• Molar Refractivity: 86.8413 cm^3
• Polarizability: 33.288677 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 92-96 °C(lit.)
• Boiling Point: 193 °C/2.5 mmHg(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H14BrN

DETAILS

Sigma Aldrich - 647527

Packaging
1, 5 g in glass bottle