2-bromo-4-methylaniline

• ChemBase ID: 68853
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: Nc1c(cc(cc1)C)Br
• Canonical SMILES: Cc1ccc(c(c1)Br)N
• InChI: InChI=1S/C7H8BrN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
• InChIKey: UVRRJILIXQAAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylaniline
• IUPAC Traditional name: benzenamine, 2-bromo-4-methyl-
• Synonyms: 4-Amino-3-bromotoluene; 2-Bromo-p-toluidine; 2-Bromo-4-methylaniline; 4-AMINO-3-BROMOTOLUENE; 2-Bromo-4-methylaniline; 2-溴-对甲苯胺; 4-氨基-3-溴甲苯; 2-溴-4-甲基苯胺

Database IDs

• CAS Number: 583-68-6
• EC Number: 209-515-7
• MDL Number: MFCD00007635
• Beilstein Number: 1931711
• PubChem SID: 24847595; 162034583; 24846019
• PubChem CID: 11422

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4212081
• LogD (pH = 7.4): 2.426427
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.009539 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14-16 °C(lit.); 14-16°C; 14-16°C
• Boiling Point: 120-122°C/30mm; 240 °C(lit.); 240-242°C
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.494; 1.5; 1.5 g/mL at 25 °C(lit.)
• Refractive Index: 1.6018; 1.6030; n20/D 1.602(lit.); n20/D 1.603

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon
• RTECS: XU4300000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25; 24/25-36/38
• Safety Statements: 26-28-36/37-45; 36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319; H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥90% (GC); 95+%; 98%; 99%
• Grade: technical
• Linear Formula: BrC6H3(CH3)NH2

DETAILS

MP Biomedicals - 05207509

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 124087

Packaging
10, 25 g in glass bottle