1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethan-1-one

• ChemBase ID: 159949
• Molecular Formular: C9H6BrClF3NO
• Molecular Mass: 316.5022496
• Monoisotopic Mass: 314.92733816
• SMILES: c1(c(c(cc(c1)C(=O)CBr)C(F)(F)F)N)Cl
• Canonical SMILES: BrCC(=O)c1cc(Cl)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C9H6BrClF3NO/c10-3-7(16)4-1-5(9(12,13)14)8(15)6(11)2-4/h1-2H,3,15H2
• InChIKey: DELZHBDHJNWKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethan-1-one
• IUPAC Traditional name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
• Synonyms: 1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromo-ethanone

Database IDs

• CAS Number: 97760-87-7
• PubChem SID: 162254084
• PubChem CID: 13355521

CALCULATED PROPERTIES

• Acid pKa: 15.72857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.906699
• LogD (pH = 7.4): 2.9066997
• Log P: 2.9066997
• Molar Refractivity: 59.6764 cm^3
• Polarizability: 21.50915 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A603570

Mabuterol intermediate.