3-bromo-4-methylaniline

• ChemBase ID: 68937
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: Nc1cc(c(cc1)C)Br
• Canonical SMILES: Nc1ccc(c(c1)Br)C
• InChI: InChI=1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
• InChIKey: GRXMMIBZRMKADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methylaniline
• IUPAC Traditional name: 3-bromo-4-methylaniline
• Synonyms: 3-Bromo-4-methylbenzenamine; 3-Bromo-4-methylphenylamine; 4-Amino-2-bromotoluene; NSC 139873; 3-Bromo-4-methylaniline; 3-Bromo-p-toluidine; 3-Bromo-4-methylaniline; 3-溴-对甲苯胺; 3-溴-4-甲基苯胺

Database IDs

• CAS Number: 7745-91-7
• EC Number: 231-807-8
• MDL Number: MFCD00134176
• Beilstein Number: 1562057
• PubChem SID: 24861989; 162034667
• PubChem CID: 82187

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.411096
• LogD (pH = 7.4): 2.4262965
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.006277 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Dark Orange Oil
• Melting Point: 25-28°C; 27 - 30°C; 27-30 °C(lit.)
• Boiling Point: 254-257 °C(lit.); 254-257°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.6115
• Hydrophobicity(logP): 2.557

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Toxic
• RTECS: XU4375000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 24/25-36/38; 25-36/37/38
• Safety Statements: 26-28-36/37-45; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 360619

Packaging
5 g in glass bottle