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

CAS: 52753-43-2 Cat. No.: C193763 Formule: C₈H₈ClNO₂ Poids moléculaire: 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

CC1=CC(=C(C=C1C)Cl)[N+](=O)[O-]

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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