4-[(1E)-1-(hydroxyimino)propyl]phenol

• ChemBase ID: 258383
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=N\O)(/c1ccc(cc1)O)\CC
• Canonical SMILES: CC/C(=N\O)/c1ccc(cc1)O
• InChI: InChI=1S/C9H11NO2/c1-2-9(10-12)7-3-5-8(11)6-4-7/h3-6,11-12H,2H2,1H3/b10-9+
• InChIKey: PKYVORCYLUSKQL-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-1-(hydroxyimino)propyl]phenol
• IUPAC Traditional name: 4-[(1E)-1-(hydroxyimino)propyl]phenol
• Synonyms: (1E)-1-(4-hydroxyphenyl)propan-1-one oxime

Database IDs

• MDL Number: MFCD01043455
• PubChem SID: 164314293
• PubChem CID: 23722972

CALCULATED PROPERTIES

• Acid pKa: 8.589607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.936597
• LogD (pH = 7.4): 1.9102533
• Log P: 1.9373436
• Molar Refractivity: 46.8903 cm^3
• Polarizability: 17.860065 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.251

Product Information

• Purity: 95%