1-Chloro-4,5-dimethyl-2-nitrobenzene - ≥98% , CAS No.52753-43-2

CAS: 52753-43-2 Cat. No.: C193763 Summenformel: C₈H₈ClNO₂ Molekulargewicht: 185.61

GRADE & PURITY ≥98%

Synonyms

AB91787 | AC-29483 | AKOS006230458 | FT-0741321 | CCA75343 | 1-Chloro-4,5-dimethyl-2-nitrobenzene | 1-chloro-4,5-dimethyl-2-nitro-benzene | EN300-226354 | 1-Chloro-4,5-dimethyl-2-nitrobenzene # | DTXSID30339375 | Y10015 | MFCD00182458 | SCHEMBL3633645 | 2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AB91787 | AC-29483 | AKOS006230458 | FT-0741321 | CCA75343 | 1-Chloro-4,5-dimethyl-2-nitrobenzene | 1-chloro-4,5-dimethyl-2-nitro-benzene | EN300-226354 | 1-Chloro-4,5-dimethyl-2-nitrobenzene # | DTXSID30339375 | Y10015 | MFCD00182458 | SCHEMBL3633645 | 2

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC(=C(C=C1C)Cl)[N+](=O)[O-]
• IUPAC Name: 1-chloro-4,5-dimethyl-2-nitrobenzene
• InChIKey: ICLKPHVGBPBMKS-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,1-2H3
• Isomere SMILES: CC1=CC(=C(C=C1C)Cl)[N+](=O)[O-]
• Molekulargewicht: 185.61
• Reaxy-Rn: 511879
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=511879&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes o-Xylenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Xylene - O-xylene - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 185.610 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 185.024 Da
• Monoisotopic Mass: 185.024 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 180.000
• 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