2,6-dibromo-3-chloro-4-fluoroaniline

• ChemBase ID: 7056
• Molecular Formular: C6H3Br2ClFN
• Molecular Mass: 303.3541232
• Monoisotopic Mass: 300.830479
• SMILES: Nc1c(Br)c(Cl)c(F)cc1Br
• Canonical SMILES: Fc1cc(Br)c(c(c1Cl)Br)N
• InChI: InChI=1S/C6H3Br2ClFN/c7-2-1-3(10)5(9)4(8)6(2)11/h1H,11H2
• InChIKey: PRZBEZGEEPNKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-3-chloro-4-fluoroaniline
• IUPAC Traditional name: 2,6-dibromo-3-chloro-4-fluoroaniline
• Synonyms: 3-Chloro-2,6-dibromo-4-fluoroaniline; 2,6-dibromo-3-chloro-4-fluoroaniline; 2,6-Dibromo-3-chloro-4-fluoroaniline; 3-Chloro-2,6-dibromo-4-fluoroaniline; 3-Chloro-2,6-dibromo-4-fluoroaniline 97%; 3-Chloro-2,6-Dibromo-4-fluoroaniline; 2,6-Dibromo-3-chloro-4-fluoroaniline; 3-氯-2,6-二溴-4-氟苯胺; 3-氯-2,6-二溴-4-氟苯胺; 2,6-二溴-3-氯-4-氟苯胺

Database IDs

• CAS Number: 175135-09-8
• MDL Number: MFCD00042199
• PubChem SID: 160970363; 24880491
• PubChem CID: 2736480

CALCULATED PROPERTIES

• Acid pKa: 18.780151
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4285526
• LogD (pH = 7.4): 3.4285715
• Log P: 3.4285717
• Molar Refractivity: 51.0252 cm^3
• Polarizability: 19.360138 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C; 97-99°C; 98-102 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HC6Br2ClFNH2

DETAILS

Sigma Aldrich - 569275

Packaging
1 g in glass bottle