4,5-Dichloro-2-nitrotoluene - ≥98%(GC) , CAS No.7494-45-3

CAS: 7494-45-3 Cat. No.: D155946 Peso molecular: 206.02 Beilstein Registry Number: 5(4)858 Número EC: 978-458-4

GRADE & PURITY ≥98%(GC)

Synonyms

A19666 | MFCD01109847 | DTXSID00322057 | AMY28111 | 2-nitro-4,5-dichlorotoluene | 4.5-dichloro-2-nitrotoluene | AKOS004904713 | AOTWCYSQDSKAQT-UHFFFAOYSA-N | J-503812 | SCHEMBL3175084 | 3,4-DICHLORO-6-NITROTOLUENE | EN300-28997 | Benzene, 1,2-dichloro-4-m

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A19666 | MFCD01109847 | DTXSID00322057 | AMY28111 | 2-nitro-4, 5-dichlorotoluene | 4.5-dichloro-2-nitrotoluene | AKOS004904713 | AOTWCYSQDSKAQT-UHFFFAOYSA-N | J-503812 | SCHEMBL3175084 | 3, 4-DICHLORO-6-NITROTOLUENE | EN300-28997 | Benzene, 1, 2-dichloro-4-m

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488189548
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189548
• Sonrisas canónicas: CC1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl
• IUPAC Name: 1,2-dichloro-4-methyl-5-nitrobenzene
• InChIKey: AOTWCYSQDSKAQT-UHFFFAOYSA-N
• INCHI: 1S/C7H5Cl2NO2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,1H3
• Isómeros SMILES: CC1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl
• Peso molecular: 206.02
• Beilstein: 5(4)858
• Reaxy-Rn: 3257690
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3257690&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Dichlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - 1,2-dichlorobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic salt - Organochloride - Organohalogen compound - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 62 °C
• Peso molecular: 206.020 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 204.97 Da
• Monoisotopic Mass: 204.97 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 183.000
• 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

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