4-bromo-N-methylaniline

• ChemBase ID: 139652
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: CNc1ccc(cc1)Br
• Canonical SMILES: CNc1ccc(cc1)Br
• InChI: InChI=1S/C7H8BrN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
• InChIKey: AYVPVDWQZAAZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methylaniline
• IUPAC Traditional name: 4-bromo-N-methylaniline
• Synonyms: 4-Bromo-N-methylaniline; 4-Bromo-N-methylaniline; 4-溴-N-甲基苯胺

Database IDs

• CAS Number: 6911-87-1
• MDL Number: MFCD03030391
• PubChem SID: 162233900; 24882369
• PubChem CID: 2757052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1718974
• LogD (pH = 7.4): 2.2142093
• Log P: 2.2147765
• Molar Refractivity: 43.8746 cm^3
• Polarizability: 16.075853 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 259-260 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.482 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.613(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: 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: 95+%; 97%
• Empirical Formula (Hill Notation): C7H8BrN

DETAILS

Sigma Aldrich - 630977

Packaging
1, 5 g in glass bottle