3-(difluoromethyl)oxetane-3-carboxylic acid - ≥97% , CAS No.1782290-73-6

CAS: 1782290-73-6 Cat. No.: D175023 Molecular Weight: 152.097 EC Number: 194-739-7

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CO1)(C(F)F)C(=O)O
• IUPAC Name: 3-(difluoromethyl)oxetane-3-carboxylic acid
• InChIKey: YUTDROUNLNBTML-UHFFFAOYSA-N
• INCHI: 1S/C5H6F2O3/c6-3(7)5(4(8)9)1-10-2-5/h3H,1-2H2,(H,8,9)
• Isomeric SMILES: C1C(CO1)(C(F)F)C(=O)O
• Molecular Weight: 152.097
• Reaxy-Rn: 40634294
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40634294&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxetanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxetanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxetanes
• Alternative Parents: Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxetane - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organohalogen compound - Carbonyl group - Alkyl halide - Organofluoride - Organooxygen compound - Organic oxygen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxetanes. These are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, 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: 152.100 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 152.029 Da
• Monoisotopic Mass: 152.029 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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