3-bromo-N-methylaniline

• ChemBase ID: 139638
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: CNc1cccc(c1)Br
• Canonical SMILES: CNc1cccc(c1)Br
• InChI: InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
• InChIKey: HKOSFZXROYRVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-methylaniline
• IUPAC Traditional name: 3-bromo-N-methylaniline
• Synonyms: 3-Bromo-N-methylaniline; 3-bromo-N-methylaniline; 3-溴-N-甲基苯胺

Database IDs

• CAS Number: 66584-32-5
• MDL Number: MFCD05664376
• PubChem SID: 24882370; 162233886
• PubChem CID: 7018299

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.189837
• LogD (pH = 7.4): 2.2144535
• Log P: 2.2147765
• Molar Refractivity: 43.8746 cm^3
• Polarizability: 16.076096 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.461 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6120(lit.)
• Hydrophobicity(logP): 2.806

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: BrC6H4NHCH3

DETAILS

Sigma Aldrich - 630985

Packaging
1, 5 g in glass bottle