N-{[2-(4-fluorophenoxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 40811
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: c1(c(/C=N/O)cccc1)Oc1ccc(F)cc1
• Canonical SMILES: O/N=C/c1ccccc1Oc1ccc(cc1)F
• InChI: InChI=1S/C13H10FNO2/c14-11-5-7-12(8-6-11)17-13-4-2-1-3-10(13)9-15-16/h1-9,16H/b15-9+
• InChIKey: QWFPFUYGALRYMA-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-fluorophenoxy)phenyl]methylidene}hydroxylamine; (E)-N-{[2-(4-fluorophenoxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: N-{[2-(4-fluorophenoxy)phenyl]methylidene}hydroxylamine; (E)-N-{[2-(4-fluorophenoxy)phenyl]methylidene}hydroxylamine
• Synonyms: 2-(4-Fluorophenoxy)benzaldehyde oxime; 2-(4-Fluorophenoxy)benzenecarbaldehyde oxime

Database IDs

• MDL Number: MFCD02091015
• PubChem SID: 162045574
• PubChem CID: 9582385

CALCULATED PROPERTIES

• Acid pKa: 6.82655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3182642
• LogD (pH = 7.4): 2.6687648
• Log P: 3.338217
• Molar Refractivity: 62.9209 cm^3
• Polarizability: 23.566858 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%