2-bromo-4-chloro-6-fluoroaniline

• ChemBase ID: 94166
• Molecular Formular: C6H4BrClFN
• Molecular Mass: 224.4580632
• Monoisotopic Mass: 222.91996703
• SMILES: Nc1c(cc(cc1F)Cl)Br
• Canonical SMILES: Clc1cc(F)c(c(c1)Br)N
• InChI: InChI=1S/C6H4BrClFN/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
• InChIKey: HBHBARSMRVAINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-6-fluoroaniline
• IUPAC Traditional name: 2-bromo-4-chloro-6-fluoroaniline
• Synonyms: 2-Bromo-4-chloro-6-fluoroaniline; 2-Bromo-4-chloro-6-fluoroaniline; 2-Bromo-4-chloro-6-fluoroaniline 98%; 2-溴-4-氯-6-氟苯胺

Database IDs

• CAS Number: 195191-47-0
• MDL Number: MFCD00070746
• PubChem SID: 162080821; 24862952
• PubChem CID: 2736222

CALCULATED PROPERTIES

• Acid pKa: 16.46926
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6598122
• LogD (pH = 7.4): 2.6598191
• Log P: 2.6598191
• Molar Refractivity: 43.4024 cm^3
• Polarizability: 16.126474 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43 °C(lit.); 41-43°C
• Flash Point: 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: BrC6H2(Cl)(F)NH2

DETAILS

Sigma Aldrich - 369063

Packaging
5 g in glass bottle