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

CAS: 7494-45-3 Cat. No.: D155946 Formula: C₇H₅Cl₂NO₂ Peso molecolare: 206.02 Beilstein Registry Number: 5(4)858 Numero 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

Sinonimi

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

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

488189548

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189548

Sorrisi canonici

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

Isomeri SMILES

CC1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl

Peso molecolare

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
    • 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 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in Methanol
• Punto di fusione (°C): 62 °C
• Peso molecolare: 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