2-Chloro-3'-nitrobenzophenone - ≥95% , CAS No.890098-19-8

CAS: 890098-19-8 Cat. No.: C1017049 Molecular Weight: 261.66 PubChem CID: 18763419

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)C2=CC(=CC=C2)[N+](=O)[O-])Cl
• IUPAC Name: (2-chlorophenyl)-(3-nitrophenyl)methanone
• InChIKey: QWTRXOQFGKHZBP-UHFFFAOYSA-N
• INCHI: 1S/C13H8ClNO3/c14-12-7-2-1-6-11(12)13(16)9-4-3-5-10(8-9)15(17)18/h1-8H
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)C2=CC(=CC=C2)[N+](=O)[O-])Cl
• PubChem CID: 18763419
• Molecular Weight: 261.66

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: Aryl-phenylketones Diphenylmethanes Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Organic nitro compound - Ketone - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organic salt - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic cation - 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

• Molecular Weight: 261.660 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 261.019 Da
• Monoisotopic Mass: 261.019 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• 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