3-Acetylphenyl isocyanate - ≥95% , CAS No.23138-64-9

CAS: 23138-64-9 Cat. No.: A168827 Molecular Weight: 161.16 EC Number: 626-046-7

GRADE & PURITY ≥95%

Synonyms

3-Acetylphenyl isocyanate|23138-64-9|1-(3-Isocyanatophenyl)ethanone|3-Acetylphenylisocyanate|Ethanone, 1-(3-isocyanatophenyl)-|1-(3-Isocyanatophenyl)Ethan-1-One|3-Isocyanatoacetophenone|23138-14-9|Ethanone,1-(3-isocyanatophenyl)-|NSC223087|m-Acetylphenyl

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-Acetylphenyl isocyanate | 23138-64-9 | 1-(3-Isocyanatophenyl)ethanone | 3-Acetylphenylisocyanate | Ethanone, 1-(3-isocyanatophenyl)- | 1-(3-Isocyanatophenyl)Ethan-1-One | 3-Isocyanatoacetophenone | 23138-14-9 | Ethanone, 1-(3-isocyanatophenyl)- | NSC223087 | m-Acetylphenyl

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504758431
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758431
• Canonical Smiles: CC(=O)C1=CC(=CC=C1)N=C=O
• IUPAC Name: 1-(3-isocyanatophenyl)ethanone
• InChIKey: JASTZOAHAWBRLM-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO2/c1-7(12)8-3-2-4-9(5-8)10-6-11/h2-5H,1H3
• Isomeric SMILES: CC(=O)C1=CC(=CC=C1)N=C=O
• Molecular Weight: 161.16
• Reaxy-Rn: 387294
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=387294&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Molecular Weight: 161.160 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 161.048 Da
• Monoisotopic Mass: 161.048 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 219.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1