2,5-Dichlorotoluene - ≥98% , CAS No.19398-61-9

CAS: 19398-61-9 Cat. No.: D113533 Peso molecular: 161.03 Beilstein Registry Number: 1859112 Número EC: 243-032-2

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488183103
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183103
• Sonrisas canónicas: CC1=C(C=CC(=C1)Cl)Cl
• IUPAC Name: 1,4-dichloro-2-methylbenzene
• InChIKey: KFAKZJUYBOYVKA-UHFFFAOYSA-N
• INCHI: 1S/C7H6Cl2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• Isómeros SMILES: CC1=C(C=CC(=C1)Cl)Cl
• WGK Alemania: 3
• Número ONU: 2238
• Peso molecular: 161.03
• Beilstein: 1859112
• Reaxy-Rn: 1859112
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859112&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Toluenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,4-dichlorobenzene - Toluene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• External Descriptors: a chloroaromatic compound

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

• Índice de refracción: 1.546-1.548
• Punto de inflamación (°F): 79℃
• Punto de inflamación (°C): 79℃
• Punto de ebullición (°C): 197-200°C
• Punto de fusión (°C): 4-5°C
• Peso molecular: 161.030 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 159.985 Da
• Monoisotopic Mass: 159.985 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 92.900
• 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

Referencias

1. Jiang-Tao Ma, Teng-Fei Meng, Zi-Yun Chen, Yu-Jun Zhu, Cheng Lian, Peng Wang, Ding-Hua Liu, Yu-Pei Zhao.  (2024)  Catalytic performance and mechanism study of the isomerization of 2,5-dichlorotoluene to 2,4-dichlorotoluene.  RSC Advances,  14  (13): (8709-8717).  [PMID:38495976] [10.1039/D4RA00223G]