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

• ChemBase ID: 159950
• Molecular Formular: C9H7ClF3NO
• Molecular Mass: 237.6061896
• Monoisotopic Mass: 237.01682619
• SMILES: c1(c(c(cc(c1)C(=O)C)C(F)(F)F)N)Cl
• Canonical SMILES: CC(=O)c1cc(Cl)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C9H7ClF3NO/c1-4(15)5-2-6(9(11,12)13)8(14)7(10)3-5/h2-3H,14H2,1H3
• InChIKey: GVPVKKWXJXESIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]ethanone
• Synonyms: 1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]ethanone; 1-(4-AMino-3-chloro-5-(trifluoroMethyl)phenyl)ethanone

Database IDs

• CAS Number: 97760-76-4
• PubChem SID: 162254085
• PubChem CID: 13355511

CALCULATED PROPERTIES

• Acid pKa: 15.868799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1838598
• LogD (pH = 7.4): 2.1838605
• Log P: 2.1838605
• Molar Refractivity: 51.9397 cm^3
• Polarizability: 18.425072 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A603575

Mabuterol intermediate.