2-bromo-3-methylaniline

• ChemBase ID: 70982
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: Nc1c(c(ccc1)C)Br
• Canonical SMILES: Brc1c(C)cccc1N
• InChI: InChI=1S/C7H8BrN/c1-5-3-2-4-6(9)7(5)8/h2-4H,9H2,1H3
• InChIKey: VJNUZLYTGSGDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylaniline
• IUPAC Traditional name: 2-bromo-3-methylaniline
• Synonyms: 2-Bromo-3-methylaniline; 2-Bromo-3-methylaniline; 3-Amino-2-bromotoluene; 2-溴-3-甲基苯胺

Database IDs

• CAS Number: 54879-20-8
• MDL Number: MFCD06411367
• PubChem SID: 24883392; 162036690
• PubChem CID: 603781

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4222279
• LogD (pH = 7.4): 2.42644
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.011585 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48 °C/0.03 mmHg(lit.); 48°C/0.03mm
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.489; 1.489 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.605(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: Br(CH3)C6H3NH2

DETAILS

Sigma Aldrich - 645621

Packaging
5 g in glass bottle