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

CAS: 1469-74-5 Cat. No.: D154640 Formule: C₁₃H₈N₂O₅ Poids moléculaire: 272.22 Numéro CE: 679-868-3

QUALITÉ & PURETÉ ≥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

Spécifications

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508808625

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
• 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

Propriétés chimiques et physiques

• Point de fusion (°C): 173 °C
• Poids moléculaire: 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