5,6-Dichlorobenzo[d][1,3]dioxole - ≥95% , CAS No.6120-31-6

CAS: 6120-31-6 Cat. No.: D695167 Formule: C₇H₄Cl₂O₂ Poids moléculaire: 191.01 PubChem CID: 95061

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1OC2=CC(=C(C=C2O1)Cl)Cl
• IUPAC Name: 5,6-dichloro-1,3-benzodioxole
• InChIKey: DVMBKYXRFLTGEH-UHFFFAOYSA-N
• INCHI: 1S/C7H4Cl2O2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3H2
• Isomères SMILES: C1OC2=CC(=C(C=C2O1)Cl)Cl
• PubChem CID: 95061
• Poids moléculaire: 191.01

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Aryl chlorides Oxacyclic compounds Acetals Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Aryl halide - Aryl chloride - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 191.010 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 189.959 Da
• Monoisotopic Mass: 189.959 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 137.000
• 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