4-bromo-2-methylaniline

• ChemBase ID: 18783
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: c1c(cc(c(c1)N)C)Br
• Canonical SMILES: Brc1ccc(c(c1)C)N
• InChI: InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
• InChIKey: PCHYYOCUCGCSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylaniline
• IUPAC Traditional name: benzenamine, 4-bromo-2-methyl-
• Synonyms: 4-Bromo-o-toluidine; 4-Bromo-2-methylaniline; 2-Amino-5-bromotoluene; 4-Bromo-o-toludine; 4-Bromo-2-methylaniline; 2-氨基-5-溴甲苯; 4-溴-邻甲苯胺; 4-溴-2-甲基苯胺

Database IDs

• CAS Number: 583-75-5
• EC Number: 209-519-9
• MDL Number: MFCD00007825
• Beilstein Number: 636521
• PubChem SID: 160982090; 24849418
• PubChem CID: 11423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4192798
• LogD (pH = 7.4): 2.4264023
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.005648 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C; 56-60°C; 56-60°C; 57-59 °C(lit.)
• Boiling Point: 240 °C(lit.); 240°C; 240°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• RTECS: XU4250000
• 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: false; 是
• 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%; 98%
• Linear Formula: BrC6H3(CH3)NH2

DETAILS

Sigma Aldrich - 154253

Packaging
25 g in glass bottle