1-(4-amino-3-bromophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 51011
• Molecular Formular: C8H5BrF3NO
• Molecular Mass: 268.0306096
• Monoisotopic Mass: 266.95066045
• SMILES: C(C(=O)c1cc(c(cc1)N)Br)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(c(c1)Br)N
• InChI: InChI=1S/C8H5BrF3NO/c9-5-3-4(1-2-6(5)13)7(14)8(10,11)12/h1-3H,13H2
• InChIKey: IOMZIGALKFHPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3-bromophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-amino-3-bromophenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(4-Amino-3-bromophenyl)-2,2,2-trifluoro-1-ethanone

Database IDs

• MDL Number: MFCD14584831
• PubChem SID: 162055774
• PubChem CID: 50853189

CALCULATED PROPERTIES

• Acid pKa: 19.240234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6030307
• LogD (pH = 7.4): 2.6030483
• Log P: 2.6030486
• Molar Refractivity: 49.7942 cm^3
• Polarizability: 17.826817 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%