(E)-N-{[4-(difluoromethoxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 231991
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: C(Oc1ccc(/C=N/O)cc1)(F)F
• Canonical SMILES: O/N=C/c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C8H7F2NO2/c9-8(10)13-7-3-1-6(2-4-7)5-11-12/h1-5,8,12H/b11-5+
• InChIKey: LLQDRZBXFFRAKJ-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(difluoromethoxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[4-(difluoromethoxy)phenyl]methylidene}hydroxylamine
• Synonyms: 4-Difluoromethoxy-benzaldehyde oxime

Database IDs

• MDL Number: MFCD04610434
• PubChem SID: 164287901
• PubChem CID: 6906011

CALCULATED PROPERTIES

• Acid pKa: 7.719018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4616404
• LogD (pH = 7.4): 2.2949853
• Log P: 2.464315
• Molar Refractivity: 42.9358 cm^3
• Polarizability: 15.698579 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.249

Product Information

• Purity: 95%