2-Benzoylpyridine - ≥99%(GC) , CAS No.91-02-1

CAS: 91-02-1 Cat. No.: B152134 Formula: C₁₂H₉NO Molecular Weight: 183.21 Beilstein Registry Number: 21330 EC Number: 202-034-3

GRADE & PURITY ≥99%(GC)

Synonyms

NCGC00245935-01 | SMR000312172 | F0850-6779 | benzoylpyridine | HMS2600E12 | phenyl(2-pyridyl)methanone | Phenyl(pyridin-2-yl)methanone (2-Benzoylpyridine) | phenyl-2-pyridylketone | Q63393150 | STK397395 | 2-Benzoylpyridine, >=99% | A843701 | SY048296 |

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

NCGC00245935-01 | SMR000312172 | F0850-6779 | benzoylpyridine | HMS2600E12 | phenyl(2-pyridyl)methanone | Phenyl(pyridin-2-yl)methanone (2-Benzoylpyridine) | phenyl-2-pyridylketone | Q63393150 | STK397395 | 2-Benzoylpyridine, >=99% | A843701 | SY048296 |

Specifications & Purity

≥99%(GC)

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

Pubchem Sid

488180256

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180256

Canonical Smiles

C1=CC=C(C=C1)C(=O)C2=CC=CC=N2

IUPAC Name

phenyl(pyridin-2-yl)methanone

InChIKey

GCSHUYKULREZSJ-UHFFFAOYSA-N

INCHI

1S/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H

Isomeric SMILES

C1=CC=C(C=C1)C(=O)C2=CC=CC=N2

RTECS

OB6400000

Molecular Weight

183.21

Beilstein

21330

Reaxy-Rn

120283

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=120283&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 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Pyridinecarboxylic acids and derivatives Benzoyl derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Pyridine carboxylic acid or derivatives - Benzoyl - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl 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

Associated Targets(Human)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Flash Point(°C): 150 °C
• Boil Point(°C): 317 °C
• Melt Point(°C): 44 °C
• Molecular Weight: 183.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 183.068 Da
• Monoisotopic Mass: 183.068 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 196.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 91-02-1, the molecular formula is C12H9NO, and the molecular weight is 183.21 g/mol. InChIKey GCSHUYKULREZSJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.