N-{[2-(3,4-difluorophenoxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 93672
• Molecular Formular: C13H9F2NO2
• Molecular Mass: 249.2128664
• Monoisotopic Mass: 249.06013497
• SMILES: O(c1c(cccc1)/C=N/O)c1ccc(c(c1)F)F
• Canonical SMILES: O/N=C/c1ccccc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H9F2NO2/c14-11-6-5-10(7-12(11)15)18-13-4-2-1-3-9(13)8-16-17/h1-8,17H
• InChIKey: JGLVDIVHVFZUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)phenyl]methylidene}hydroxylamine
• Synonyms: 2-(3,4-Difluorophenoxy)benzenecarboxaldehyde oxime

Database IDs

• MDL Number: MFCD02091017
• PubChem SID: 162080357
• PubChem CID: 9582386

CALCULATED PROPERTIES

• Acid pKa: 6.382445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4276538
• LogD (pH = 7.4): 2.4421418
• Log P: 3.480919
• Molar Refractivity: 63.1373 cm^3
• Polarizability: 23.29792 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• Storage Warning: Irritant