1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one hydrate hydrochloride

• ChemBase ID: 70003
• Molecular Formular: C8H8Cl2F3NO2
• Molecular Mass: 278.0558296
• Monoisotopic Mass: 276.98841852
• SMILES: Nc1c(cc(cc1)Cl)C(=O)C(F)(F)F.Cl.O
• Canonical SMILES: O=C(C(F)(F)F)c1cc(Cl)ccc1N.O.Cl
• InChI: InChI=1S/C8H5ClF3NO.ClH.H2O/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12;;/h1-3H,13H2;1H;1H2
• InChIKey: FUYMYLYDBVWEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one hydrate hydrochloride
• IUPAC Traditional name: 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrate hydrochloride
• Synonyms: 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride hydrate; 1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoro-ethanone Hydrochloride Hydrate; 4-Chloro-2-(trifluoroacetyl)aniline Hydrochloride Hydrate; 2-(Trifluoroacetyl)-4-chloroaniline, Hydrochloride Hydrate(See C421880 for freebase)

Database IDs

• CAS Number: 173676-59-0
• MDL Number: MFCD09841379
• PubChem SID: 162035728
• PubChem CID: 44181989

CALCULATED PROPERTIES

• Acid pKa: 19.118448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0883303
• LogD (pH = 7.4): 3.0883405
• Log P: 3.0883408
• Molar Refractivity: 46.9762 cm^3
• Polarizability: 16.642185 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 156-158°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - T787950

HIV reverse transcriptase inhibitor.