3-bromo-2-methylaniline

• ChemBase ID: 67583
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: Nc1c(c(ccc1)Br)C
• Canonical SMILES: Cc1c(N)cccc1Br
• InChI: InChI=1S/C7H8BrN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
• InChIKey: IILVSKMKMOJHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylaniline
• IUPAC Traditional name: 3-bromo-2-methylaniline
• Synonyms: 3-Bromo-2-methylaniline; 2-Amino-6-bromotoluene; 3-Bromo-o-toluidine; 3-Bromo-2-methylaniline 98%; 3-Bromo-2-methylaniline; 2-AMino-6-broMotoluene; 3-溴-2-甲基苯胺

Database IDs

• CAS Number: 55289-36-6
• EC Number: 259-568-5
• MDL Number: MFCD00051579
• Beilstein Number: 2354213
• PubChem SID: 162033318; 24877724
• PubChem CID: 123538

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.421668
• LogD (pH = 7.4): 2.4264328
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.00709 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 248 °C(lit.); 253-255°C; 253-255°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.51 g/mL at 25 °C(lit.); 1.510; 1.511
• Refractive Index: 1.6160; 1.619; n20/D 1.619(lit.)
• Hydrophobicity(logP): 2.507

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold; IRRITANT; Light Sensitive
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25-36/38; 36/37/38
• Safety Statements: 26-28-36/37-45; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 98+%
• Linear Formula: Br(CH3)C6H3NH2

DETAILS

Sigma Aldrich - 530018

Packaging
5 mL in glass bottle