2-(N-hydroxyimino)-1-phenylethan-1-one

• ChemBase ID: 84247
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: N(=C\C(=O)c1ccccc1)/O
• Canonical SMILES: O/N=C/C(=O)c1ccccc1
• InChI: InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H
• InChIKey: MLNKXLRYCLKJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-hydroxyimino)-1-phenylethan-1-one; (2E)-2-(N-hydroxyimino)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(N-hydroxyimino)-1-phenylethanone; isonitrosoacetophenone
• Synonyms: 2-(Hydroxyimino)-1-phenylethan-1-one; Phenylglyoxaldoxime; BENZOYLFORMALDOXIME; ω-(Hydroxyimino)acetophenone; ω-Isonitrosoacetophenone; Phenylglyoxaldoxime; 2-Isonitrosoacetophenone; Phenylglyoxaldehyde oxime; Isonitrosoacetophenone; 2-Oxo-2-phenylacetaldehyde oxime; ω-异亚硝基苯乙酮; ω-肟基苯乙酮; 苯甲酰醛肟; 2-异亚硝基苯乙酮; 异亚硝基苯乙酮

Database IDs

• CAS Number: 532-54-7
• EC Number: 208-539-5
• MDL Number: MFCD00002122
• Beilstein Number: 2041691
• Merck Index: 145191
• PubChem SID: 24895950; 162071363
• PubChem CID: 9566037

CALCULATED PROPERTIES

• Acid pKa: 6.7804003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6079423
• LogD (pH = 7.4): 0.92452025
• Log P: 1.6300437
• Molar Refractivity: 41.1388 cm^3
• Polarizability: 15.483842 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125 °C; 126-128 °C(lit.); 126-128°C; 126-128°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• RTECS: MD3325000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22-36/37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H312-H332
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (TLC); 95+%; 97%
• Grade: purum p.a.
• Quality: for the detection of Co, Fe, Hg, Mn, Ni, Pb
• Linear Formula: C6H5COCH=NOH

DETAILS

MP Biomedicals - 05209647

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I18202

Packaging
5 g in glass bottle