4-bromo-2,6-dichloroaniline

• ChemBase ID: 78816
• Molecular Formular: C6H4BrCl2N
• Molecular Mass: 240.91266
• Monoisotopic Mass: 238.89041649
• SMILES: Nc1c(cc(cc1Cl)Br)Cl
• Canonical SMILES: Brc1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C6H4BrCl2N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• InChIKey: NPQBZKNXJZARBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dichloroaniline
• IUPAC Traditional name: 4-bromo-2,6-dichloroaniline
• Synonyms: 4-Bromo-2,6-dichloroaniline; (4-Bromo-2,6-dichlorophenyl)amine; 4-Bromo-2,6-dichloro-benzenamine; 2,6-Dichloro-4-bromoaniline; 4-Bromo-2,6-dichloroaniline; 2,6-二氯-4-溴苯胺; 4-溴-2,6-二氯苯胺

Database IDs

• CAS Number: 697-88-1
• EC Number: 211-809-5
• MDL Number: MFCD00025162
• Beilstein Number: 2089687
• PubChem SID: 24884383; 162043579
• PubChem CID: 69680

CALCULATED PROPERTIES

• Acid pKa: 17.72434
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1211476
• LogD (pH = 7.4): 3.1211617
• Log P: 3.121162
• Molar Refractivity: 47.9908 cm^3
• Polarizability: 18.242617 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87 °C; 85-86°C; 85-88°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H4BrCl2N

DETAILS

Sigma Aldrich - 658820

Packaging
25 g in glass bottle