2-bromo-6-methylaniline

• ChemBase ID: 69338
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: Nc1c(cccc1C)Br
• Canonical SMILES: Nc1c(C)cccc1Br
• InChI: InChI=1S/C7H8BrN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3
• InChIKey: LDUCMSVRKKDATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methylaniline
• IUPAC Traditional name: 2-bromo-6-methylaniline
• Synonyms: 2-Bromo-6-methylaniline; 2-Amino-3-bromotoluene; 2-Bromo-6-methylaniline; 2-溴-6-甲基苯胺

Database IDs

• CAS Number: 53848-17-2
• MDL Number: MFCD04039885
• PubChem SID: 162035065; 24880072
• PubChem CID: 2756250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4248261
• LogD (pH = 7.4): 2.426473
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.01035 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-107 °C/205 mmHg(lit.); 105-107°C/205mm
• Flash Point: 101 °C; 102°C; 213.8 °F
• Density: 1.4780; 1.4780 g/mL at 25 °C(lit.)
• Refractive Index: 1.6030; n20/D 1.6030(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 563048

Packaging
1, 5 g in glass bottle