4-bromo-3-methylaniline

• ChemBase ID: 73355
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: Nc1cc(c(cc1)Br)C
• Canonical SMILES: Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3
• InChIKey: MMEGELSFOYDPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylaniline
• IUPAC Traditional name: 3-methyl-4-bromoaniline
• Synonyms: 5-Amino-2-bromotoluene; 4-Bromo-3-methylaniline 98%; 4-bromo-3-methylaniline; 4-Bromo-m-toluidine; 4-Bromo-3-methylaniline; 4-溴-间甲苯胺; 4-溴-3-甲基苯胺

Database IDs

• CAS Number: 6933-10-4
• EC Number: 230-056-3
• MDL Number: MFCD00007828
• Beilstein Number: 2689600
• PubChem SID: 24849419; 162038275
• PubChem CID: 23359

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4087856
• LogD (pH = 7.4): 2.4262664
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.006859 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83°C; 80-82 °C(lit.); 81-83°C
• Boiling Point: 239-241°C; 240 °C(lit.); 240°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 24/25-36/38
• Safety Statements: 26-28-36/37-45; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC6H3(CH3)NH2

DETAILS

MP Biomedicals - 05215731

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 154261

Packaging
10, 50 g in glass bottle