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

CAS: 19398-61-9 Cat. No.: D113533 Formula: C₇H₆Cl₂ Peso molecolare: 161.03 Beilstein Registry Number: 1859112 Numero EC: 243-032-2

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

FedEx DG Service

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488183103
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183103
• Sorrisi canonici: 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
• Isomeri SMILES: CC1=C(C=CC(=C1)Cl)Cl
• WGK Germania: 3
• Numero UN: 2238
• Peso molecolare: 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
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.546-1.548
• Punto di infiammabilità (°F): 79℃
• Punto di infiammabilità (°C): 79℃
• Punto di ebollizione (°C): 197-200°C
• Punto di fusione (°C): 4-5°C
• Peso molecolare: 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

Riferimenti

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]

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 19398-61-9, the molecular formula is C7H6Cl2, and the molecular weight is 161.03 g/mol. InChIKey KFAKZJUYBOYVKA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.