4-bromo-2-chloro-6-(trifluoromethoxy)aniline

• ChemBase ID: 97609
• Molecular Formular: C7H4BrClF3NO
• Molecular Mass: 290.4649696
• Monoisotopic Mass: 288.91168809
• SMILES: Nc1c(cc(cc1Cl)Br)OC(F)(F)F
• Canonical SMILES: Brc1cc(OC(F)(F)F)c(c(c1)Cl)N
• InChI: InChI=1S/C7H4BrClF3NO/c8-3-1-4(9)6(13)5(2-3)14-7(10,11)12/h1-2H,13H2
• InChIKey: CBYDCLRHYHXERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-6-(trifluoromethoxy)aniline
• IUPAC Traditional name: 4-bromo-2-chloro-6-(trifluoromethoxy)aniline
• Synonyms: 2-Amino-5-bromo-3-chloro-alpha,alpha,alpha-trifluoroanisole; 4-Bromo-2-chloro-6-(trifluoromethoxy)aniline

Database IDs

• CAS Number: 885266-98-8
• PubChem SID: 162084205
• PubChem CID: 17750065

CALCULATED PROPERTIES

• Acid pKa: 17.868326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.94815
• LogD (pH = 7.4): 3.9482276
• Log P: 3.9482288
• Molar Refractivity: 46.2563 cm^3
• Polarizability: 18.679417 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold