2,4-dibromo-6-chloroaniline

• ChemBase ID: 88924
• Molecular Formular: C6H4Br2ClN
• Molecular Mass: 285.36366
• Monoisotopic Mass: 282.83990081
• SMILES: Nc1c(cc(cc1Br)Br)Cl
• Canonical SMILES: Brc1cc(Cl)c(c(c1)Br)N
• InChI: InChI=1S/C6H4Br2ClN/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• InChIKey: MFROLNRQDCAZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874-18-0
• MDL Number: MFCD00031419
• Beilstein Number: 2718195
• PubChem SID: 162075819
• PubChem CID: 4295982

CALCULATED PROPERTIES

• Acid pKa: 18.385754
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2858377
• LogD (pH = 7.4): 3.2858694
• Log P: 3.2858698
• Molar Refractivity: 50.8088 cm^3
• Polarizability: 19.372995 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%