(2Z)-2-(N-hydroxyimino)-1,2-diphenylethan-1-ol

• ChemBase ID: 295167
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1ccc(cc1)C(/C(=N\O)/c1ccccc1)O
• Canonical SMILES: O/N=C(\C(c1ccccc1)O)/c1ccccc1
• InChI: InChI=1S/C14H13NO2/c16-14(12-9-5-2-6-10-12)13(15-17)11-7-3-1-4-8-11/h1-10,14,16-17H/b15-13-
• InChIKey: WAKHLWOJMHVUJC-SQFISAMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(N-hydroxyimino)-1,2-diphenylethan-1-ol
• IUPAC Traditional name: (2Z)-2-(N-hydroxyimino)-1,2-diphenylethanol
• Synonyms: Cupron; alpha-Benzoin oxime; α-安息香肟

Database IDs

• CAS Number: 441-38-3
• EC Number: 207-127-2
• MDL Number: MFCD00004501
• Beilstein Number: 2051941
• Merck Index: 141094
• PubChem SID: 180680698
• PubChem CID: 5359397

CALCULATED PROPERTIES

• Acid pKa: 8.336878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6587653
• LogD (pH = 7.4): 2.6121778
• Log P: 2.6595545
• Molar Refractivity: 66.3426 cm^3
• Polarizability: 25.627663 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154°C

Safety Information

• Storage Warning: Light Sensitive
• RTECS: DI1750000
• TSCA Listed: 是

Product Information

• Purity: 98+%

REFERENCES

• Reagent for Cu, Mo and W.