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

CAS: 773873-95-3 Cat. No.: M636044 Molecular Weight: 216.14 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: COC(=O)C1=CC2=C(C=C1)OC(O2)(F)F
• Alternate CAS: 773873-95-3
• PubChem CID: 59129261
• Molecular Weight: 216.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• 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

Chemical and Physical Properties

• Molecular Weight: 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