(E)-N-{[2-(propan-2-yloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 231992
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(/C=N/O)cccc1)OC(C)C
• Canonical SMILES: O/N=C/c1ccccc1OC(C)C
• InChI: InChI=1S/C10H13NO2/c1-8(2)13-10-6-4-3-5-9(10)7-11-12/h3-8,12H,1-2H3/b11-7+
• InChIKey: SGGONDVWPDMQAJ-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[2-(propan-2-yloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-isopropoxyphenyl)methylidene]hydroxylamine
• Synonyms: 2-Isopropoxy-benzaldehyde oxime

Database IDs

• MDL Number: MFCD02257390
• PubChem SID: 164287902
• PubChem CID: 6906013

CALCULATED PROPERTIES

• Acid pKa: 7.8161573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.308516
• LogD (pH = 7.4): 2.170635
• Log P: 2.3109396
• Molar Refractivity: 52.0943 cm^3
• Polarizability: 19.775326 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%