2,6-dibromo-4-chloroaniline

• ChemBase ID: 84032
• Molecular Formular: C6H4Br2ClN
• Molecular Mass: 285.36366
• Monoisotopic Mass: 282.83990081
• SMILES: Nc1c(cc(cc1Br)Cl)Br
• Canonical SMILES: Clc1cc(Br)c(c(c1)Br)N
• InChI: InChI=1S/C6H4Br2ClN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2
• InChIKey: XEYLQXUJSOJWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-chloroaniline
• IUPAC Traditional name: 2,6-dibromo-4-chloroaniline
• Synonyms: 4-Chloro-2,6-dibromoaniline; 2,6-Dibromo-4-chloroaniline; 4-Chloro-2,6-dibromoaniline; 2,6-二溴-4-氯苯胺; 4-氯-2,6-二溴苯胺

Database IDs

• CAS Number: 874-17-9
• MDL Number: MFCD00051750
• Beilstein Number: 2803730
• PubChem SID: 24860466; 162071148
• PubChem CID: 625286

CALCULATED PROPERTIES

• Acid pKa: 18.885752
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2858331
• LogD (pH = 7.4): 3.2858694
• Log P: 3.2858698
• Molar Refractivity: 50.8088 cm^3
• Polarizability: 19.364246 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95°C; 94-96 °C(lit.); 94-96°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: ClC6H2(Br)2NH2

DETAILS

Sigma Aldrich - 337234

Packaging
10 g in glass bottle