2-(3-Benzoylphenyl)propionitrile - ≥98%(GC) , CAS No.42872-30-0

CAS: 42872-30-0 Cat. No.: B151996 Molecular Weight: 235.29 EC Number: 255-982-5

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 255-982-5 | B2939 | 2-(3-Benzoylphenyl)propionitrile | AKOS015895867 | 24336 R.P. | alpha-(m-benzoylphenyl)propionitrile | alpha-(m-benzoylphenyl)-propionitrile | SCHEMBL687542 | W-106256 | D84188 | 2-(3-Benzoylphenyl)propionitrile, 95% | 3-(1-Cyan

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EINECS 255-982-5 | B2939 | 2-(3-Benzoylphenyl)propionitrile | AKOS015895867 | 24336 R.P. | alpha-(m-benzoylphenyl)propionitrile | alpha-(m-benzoylphenyl)-propionitrile | SCHEMBL687542 | W-106256 | D84188 | 2-(3-Benzoylphenyl)propionitrile, 95% | 3-(1-Cyan

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488183314
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183314
• Canonical Smiles: CC(C#N)C1=CC(=CC=C1)C(=O)C2=CC=CC=C2
• IUPAC Name: 2-(3-benzoylphenyl)propanenitrile
• InChIKey: RGYOCHMZSLUCNP-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3
• Isomeric SMILES: CC(C#N)C1=CC(=CC=C1)C(=O)C2=CC=CC=C2
• WGK Germany: 2
• RTECS: CY1693000
• Molecular Weight: 235.29
• Reaxy-Rn: 2844731
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2844731&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoyl derivatives Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Aryl ketone - Ketone - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

• Solubility: Soluble in Methanol
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Melt Point(°C): 57 °C
• Molecular Weight: 235.280 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 235.1 Da
• Monoisotopic Mass: 235.1 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 334.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1