3-bromo-N-phenylaniline

• ChemBase ID: 142646
• Molecular Formular: C12H10BrN
• Molecular Mass: 248.1185
• Monoisotopic Mass: 246.99966133
• SMILES: c1ccc(cc1)Nc1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)Nc1ccccc1
• InChI: InChI=1S/C12H10BrN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H
• InChIKey: IXTBFWCKFRFDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-phenylaniline
• IUPAC Traditional name: 3-bromo-N-phenylaniline
• Synonyms: N-(3-Bromophenyl)aniline; 3-Bromodiphenylamine; N-(3-溴苯基)苯胺; 3-溴二苯胺

Database IDs

• CAS Number: 88280-58-4
• MDL Number: MFCD07369780
• PubChem SID: 24884022; 162236872
• PubChem CID: 14958606

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.181921
• LogD (pH = 7.4): 4.1819243
• Log P: 4.1819243
• Molar Refractivity: 62.167 cm^3
• Polarizability: 23.73985 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 239-287 °C (DSC)(lit.)
• Density: 1.435 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.671(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41-51/53
• Safety Statements: 26-36/37-60-61
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 654248

Packaging
1, 10 g in glass bottle