3,4'-Dinitrobenzophenone - ≥98% , CAS No.1469-74-5

CAS: 1469-74-5 Cat. No.: D154640 Fórmula: C₁₃H₈N₂O₅ Peso molecular: 272.22 Número CE: 679-868-3

GRAU & PUREZA ≥98%

Synonyms

BS-43883 | DTXSID00509043 | D2551 | SCHEMBL3234327 | AKOS015911834 | A808572 | MFCD00617174 | (3-nitrophenyl)-(4-nitrophenyl)methanone | (3-nitrophenyl)(4-nitrophenyl)methanone | 3,4'-Dinitrobenzophenone | FT-0633577 | 3,4/'-Dinitrobenzophenone | Methanon

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

BS-43883 | DTXSID00509043 | D2551 | SCHEMBL3234327 | AKOS015911834 | A808572 | MFCD00617174 | (3-nitrophenyl)-(4-nitrophenyl)methanone | (3-nitrophenyl)(4-nitrophenyl)methanone | 3,4'-Dinitrobenzophenone | FT-0633577 | 3,4/'-Dinitrobenzophenone | Methanon

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508808625

Sorrisos canónicos

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=CC=C(C=C2)[N+](=O)[O-]

IUPAC Name

(3-nitrophenyl)-(4-nitrophenyl)methanone

InChIKey

ZEGCOKXUTZGBGN-UHFFFAOYSA-N

INCHI

1S/C13H8N2O5/c16-13(9-4-6-11(7-5-9)14(17)18)10-2-1-3-12(8-10)15(19)20/h1-8H

SMILES isoméricas

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Peso molecular

272.22

Reaxy-Rn

3383075

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3383075&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl ketone - Ketone - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 173 °C
• Peso molecular: 272.210 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 272.043 Da
• Monoisotopic Mass: 272.043 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 393.000
• 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