2,2-Difluoro-1,3-benzodioxole-4-carbaldehyde - ≥97% , CAS No.119895-68-0

CAS: 119895-68-0 Cat. No.: D166394 Molecular Weight: 158.1 EC Number: 700-476-6

GRADE & PURITY ≥97%

Synonyms

BBL100831 | 2,2-Difluoro-benzo(1,3)dioxole-4-carbaldehyde | FT-0609233 | 2,2-Difluoro-1,3-benzodioxole-4-carbaldehyde, AldrichCPR | 2,2-difluorobenzo[d][1,3]dioxole-4-carbaldehyde | Z1201620556 | 2,2-difluoro-1,3-benzodioxol-4-aldehyde | 2,2-difluoro-1,3-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BBL100831 | 2, 2-Difluoro-benzo(1, 3)dioxole-4-carbaldehyde | FT-0609233 | 2, 2-Difluoro-1, 3-benzodioxole-4-carbaldehyde, AldrichCPR | 2, 2-difluorobenzo[d][1, 3]dioxole-4-carbaldehyde | Z1201620556 | 2, 2-difluoro-1, 3-benzodioxol-4-aldehyde | 2, 2-difluoro-1, 3-

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761346
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761346
• Canonical Smiles: C1=CC(=C2C(=C1)OC(O2)(F)F)C=O
• IUPAC Name: 2,2-difluoro-1,3-benzodioxole-4-carbaldehyde
• InChIKey: NIBFJPXGNVPNHK-UHFFFAOYSA-N
• INCHI: 1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H
• Isomeric SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C=O
• WGK Germany: 3
• Molecular Weight: 158.1
• Reaxy-Rn: 4310108
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4310108&ln=

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: Aryl-aldehydes Benzenoids Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl-aldehyde - Benzenoid - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aldehyde - 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

• Sensitivity: Moisture sensitive
• Flash Point(°F): 195.8 °F
• Flash Point(°C): 91 °C
• Molecular Weight: 186.110 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 186.013 Da
• Monoisotopic Mass: 186.013 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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