1-[2-nitro-4-(trifluoromethoxy)phenyl]propan-2-one

• ChemBase ID: 292070
• Molecular Formular: C10H8F3NO4
• Molecular Mass: 263.1700296
• Monoisotopic Mass: 263.0405424
• SMILES: CC(=O)Cc1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
• Canonical SMILES: CC(=O)Cc1ccc(cc1[N+](=O)[O-])OC(F)(F)F
• InChI: InChI=1S/C10H8F3NO4/c1-6(15)4-7-2-3-8(18-10(11,12)13)5-9(7)14(16)17/h2-3,5H,4H2,1H3
• InChIKey: WHLYSBPYTFAOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethoxy)phenyl]propan-2-one
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethoxy)phenyl]propan-2-one
• Synonyms: 1-(2-Nitro-4-(trifluoromethoxy)phenyl)propan-2-one

Database IDs

• CAS Number: 57330-59-3
• MDL Number: MFCD17015785
• PubChem SID: 180677601
• PubChem CID: 53216886

CALCULATED PROPERTIES

• Acid pKa: 12.370454
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3117154
• LogD (pH = 7.4): 3.3117108
• Log P: 3.3117154
• Molar Refractivity: 50.3075 cm^3
• Polarizability: 19.98061 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%