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

• ChemBase ID: 109015
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: O/N=C(/C(O)c1ccccc1)\c1ccccc1
• 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
• InChIKey: WAKHLWOJMHVUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-hydroxyimino)-1,2-diphenylethan-1-ol
• IUPAC Traditional name: benzoin oxime
• Synonyms: alpha-Benzoin oxime; Cuprone; α-Benzoin oxime; CUPRON; 苯偶姻肟; α-安息香肟

Database IDs

• CAS Number: 441-38-3
• EC Number: 207-127-2
• MDL Number: MFCD00004501
• Beilstein Number: 1912794
• PubChem SID: 24892106; 162094727
• PubChem CID: 5354084

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: 153-155 °C(lit.)

Safety Information

• RTECS: DI1750000
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: C6H5CH(OH)C(=NOH)C6H5

DETAILS

MP Biomedicals - 05209535

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B8908

Packaging
25 g in poly bottle