(E)-N-[(pentafluorophenyl)methylidene]hydroxylamine

• ChemBase ID: 250929
• Molecular Formular: C7H2F5NO
• Molecular Mass: 211.088896
• Monoisotopic Mass: 211.00565479
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)/C=N/O
• Canonical SMILES: O/N=C/c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H2F5NO/c8-3-2(1-13-14)4(9)6(11)7(12)5(3)10/h1,14H/b13-1+
• InChIKey: BLPMMKRVLZHPJP-HSIUAXRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(pentafluorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(pentafluorophenyl)methylidene]hydroxylamine
• Synonyms: pentafluorobenzaldehyde oxime

Database IDs

• MDL Number: MFCD00778321
• PubChem SID: 164306839
• PubChem CID: 6883117

CALCULATED PROPERTIES

• Acid pKa: 9.508357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4086952
• LogD (pH = 7.4): 2.405381
• Log P: 2.4087377
• Molar Refractivity: 37.5457 cm^3
• Polarizability: 12.902087 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.77

Product Information

• Purity: 95%