Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate - ≥98% , CAS No.773873-95-3

CAS: 773873-95-3 Cat. No.: M636044 Peso molecular: 216.14 Número EC: 616-458-5 PubChem CID: 59129261

GRADE & PURITY ≥98%

Synonyms

methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate | SCHEMBL1012928 | PB43449 | AMY13372 | Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate | SY041919 | J-521882 | 2,2-difluoro-benzo[1,3] dioxole-5-carboxylic acid methyl ester | DS-14294 | 2,2-difluo

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

methyl 2, 2-difluoro-1, 3-benzodioxole-5-carboxylate | SCHEMBL1012928 | PB43449 | AMY13372 | Methyl 2, 2-difluorobenzo[d][1, 3]dioxole-5-carboxylate | SY041919 | J-521882 | 2, 2-difluoro-benzo[1, 3] dioxole-5-carboxylic acid methyl ester | DS-14294 | 2, 2-difluo

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC2=C(C=C1)OC(O2)(F)F
• IUPAC Name: methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate
• InChIKey: MYEOSTSAKCEVAS-UHFFFAOYSA-N
• INCHI: 1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3
• Isómeros SMILES: COC(=O)C1=CC2=C(C=C1)OC(O2)(F)F
• CAS alternativo: 773873-95-3
• PubChem CID: 59129261
• Peso molecular: 216.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Methyl esters Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Methyl ester - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 216.140 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 216.023 Da
• Monoisotopic Mass: 216.023 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 269.000
• 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