2-(2,2-Difluorocyclopropyl)acetic acid - ≥98% , CAS No.123131-67-9

CAS: 123131-67-9 Cat. No.: D586710 Molecular Weight: 136.1 EC Number: 182-689-9

GRADE & PURITY ≥98%

Synonyms

(2,2-DIFLUOROCYCLOPROPYL)ACETIC ACID | 2-(2,2-DIFLUOROCYCLOPROPYL)ACETIC ACID | 2-(2,2-difluorocyclopropyl)-acetic acid | 2,2-difluorocyclopropylacetic acid | 2,2-difluorocyclopropyl-acetic acid | MFCD19229279 | 2-(2,2-DIFLUOROCYCLOPROPYL)ACETICACID | AB7

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(2, 2-DIFLUOROCYCLOPROPYL)ACETIC ACID | 2-(2, 2-DIFLUOROCYCLOPROPYL)ACETIC ACID | 2-(2, 2-difluorocyclopropyl)-acetic acid | 2, 2-difluorocyclopropylacetic acid | 2, 2-difluorocyclopropyl-acetic acid | MFCD19229279 | 2-(2, 2-DIFLUOROCYCLOPROPYL)ACETICACID | AB7

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(C1(F)F)CC(=O)O
• IUPAC Name: 2-(2,2-difluorocyclopropyl)acetic acid
• InChIKey: MBRBTSNTUSHGFC-UHFFFAOYSA-N
• INCHI: 1S/C5H6F2O2/c6-5(7)2-3(5)1-4(8)9/h3H,1-2H2,(H,8,9)
• Isomeric SMILES: C1C(C1(F)F)CC(=O)O
• Alternate CAS: 123131-67-9
• Molecular Weight: 136.1
• Reaxy-Rn: 8541958
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8541958&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Halogenated fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Halogenated fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).
• 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: 136.100 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 136.034 Da
• Monoisotopic Mass: 136.034 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 144.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1