(E)-N-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}hydroxylamine

• ChemBase ID: 231903
• Molecular Formular: C9H9F2NO3
• Molecular Mass: 217.1694664
• Monoisotopic Mass: 217.05504959
• SMILES: c1(OC(F)F)c(cc(/C=N/O)cc1)OC
• Canonical SMILES: O/N=C/c1ccc(c(c1)OC)OC(F)F
• InChI: InChI=1S/C9H9F2NO3/c1-14-8-4-6(5-12-13)2-3-7(8)15-9(10)11/h2-5,9,13H,1H3/b12-5+
• InChIKey: ZBRAYHQANBMXJA-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}hydroxylamine
• Synonyms: 4-Difluoromethoxy-3-methoxy-benzaldehyde oxime

Database IDs

• MDL Number: MFCD01124384
• PubChem SID: 164287813
• PubChem CID: 6906012

CALCULATED PROPERTIES

• Acid pKa: 7.4755206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3020163
• LogD (pH = 7.4): 2.0432265
• Log P: 2.3066437
• Molar Refractivity: 49.399 cm^3
• Polarizability: 18.264738 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%