2-bromo-6-chloro-4-fluoroaniline

• ChemBase ID: 94168
• Molecular Formular: C6H4BrClFN
• Molecular Mass: 224.4580632
• Monoisotopic Mass: 222.91996703
• SMILES: Nc1c(cc(cc1Cl)F)Br
• Canonical SMILES: Fc1cc(Cl)c(c(c1)Br)N
• InChI: InChI=1S/C6H4BrClFN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2
• InChIKey: LIBGMUMMWYKJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 201849-14-1
• MDL Number: MFCD00051707
• PubChem SID: 24880492; 162080823
• PubChem CID: 614401

CALCULATED PROPERTIES

• Acid pKa: 18.8462
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6597905
• LogD (pH = 7.4): 2.6598186
• Log P: 2.6598191
• Molar Refractivity: 43.4024 cm^3
• Polarizability: 16.139166 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57°C; 54-58 °C(lit.); 54-58°C; 55 - 56°C
• Flash Point: >110°C; >110°C(230°F)
• Hydrophobicity(logP): 2.968

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• 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: 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: 95%; 97%
• Linear Formula: FC6H2BrClNH2

DETAILS

Sigma Aldrich - 569283

Packaging
1, 5 g in glass bottle