Acetophenone Oxime - ≥98%(GC)(N) , CAS No.613-91-2

CAS: 613-91-2 Cat. No.: A151383 Molecular Weight: 135.17 Beilstein Registry Number: 7(3)954 EC Number: 210-360-2

GRADE & PURITY ≥98%(GC)(N)

Synonyms

SCHEMBL22575895 | STL282681 | 1-Phenylethanone oxime | 1-Phenyl-ethanone oxime | trans-Acetophenone oxime | JHNRZXQVBKRYKN-VQHVLOKHSA- | (E)-1-phenylethan-1-one oxime | Acetophenone, oxime | MFCD00013931 | EN300-15687 | NSC 52223 | BRN 1562059 | DTXSID701

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL22575895 | STL282681 | 1-Phenylethanone oxime | 1-Phenyl-ethanone oxime | trans-Acetophenone oxime | JHNRZXQVBKRYKN-VQHVLOKHSA- | (E)-1-phenylethan-1-one oxime | Acetophenone, oxime | MFCD00013931 | EN300-15687 | NSC 52223 | BRN 1562059 | DTXSID701

Specifications & Purity

≥98%(GC)(N)

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)(N)

Names and Identifiers

• Pubchem Sid: 488195569
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195569
• Canonical Smiles: CC(=NO)C1=CC=CC=C1
• IUPAC Name: (NE)-N-(1-phenylethylidene)hydroxylamine
• InChIKey: JHNRZXQVBKRYKN-VQHVLOKHSA-N
• INCHI: 1S/C8H9NO/c1-7(9-10)8-5-3-2-4-6-8/h2-6,10H,1H3/b9-7+
• Isomeric SMILES: C/C(=N\O)/C1=CC=CC=C1
• WGK Germany: 3
• RTECS: AM9654000
• Molecular Weight: 135.17
• Beilstein: 7(3)954
• Reaxy-Rn: 1562059
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1562059&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Ketoximes Organopnictogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Ketoxime - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water. Soluble in ethyl alcohol almost transparency.
• Sensitivity: Air & Moisture Sensitive
• Boil Point(°C): 118-120 °C/20 mmHg (lit.)
• Melt Point(°C): 55-60 °C (lit.)
• Molecular Weight: 135.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 135.068 Da
• Monoisotopic Mass: 135.068 Da
• Topological Polar Surface Area: 32.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1