4-bromo-N-phenylaniline

• ChemBase ID: 142661
• Molecular Formular: C12H10BrN
• Molecular Mass: 248.1185
• Monoisotopic Mass: 246.99966133
• SMILES: c1ccc(cc1)Nc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C12H10BrN/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H
• InChIKey: CCIVUDMVXNBUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-phenylaniline
• IUPAC Traditional name: 4-bromo-N-phenylaniline
• Synonyms: 4-Bromo-N-phenylaniline; 1-(4-Bromophenyl)aniline; N-phenyl-4-bromoaniline; 4-Bromodiphenylamine; 1-(4-溴苯基)苯胺; N-苯基-4-溴苯胺; 4-溴苯基苯胺

Database IDs

• CAS Number: 54446-36-5
• MDL Number: MFCD07779504
• PubChem SID: 24884266; 162236887
• PubChem CID: 6425786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1819186
• LogD (pH = 7.4): 4.1819243
• Log P: 4.1819243
• Molar Refractivity: 62.167 cm^3
• Polarizability: 23.739609 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-51/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H411
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H10BrN

DETAILS

Sigma Aldrich - 657158

Packaging
1, 5 g in glass bottle