1-(3-Chloro-2-fluorophenyl)cyclopropane-1-carboxylic acid - ≥98% , CAS No.1260763-00-5

CAS: 1260763-00-5 Cat. No.: C946923 Molecular Weight: 214.620 EC Number: 822-220-3

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC1(C2=C(C(=CC=C2)Cl)F)C(=O)O
• IUPAC Name: 1-(3-chloro-2-fluorophenyl)cyclopropane-1-carboxylic acid
• InChIKey: UDYWAYMMMLXPCU-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClFO2/c11-7-3-1-2-6(8(7)12)10(4-5-10)9(13)14/h1-3H,4-5H2,(H,13,14)
• Molecular Weight: 214.620

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Chlorobenzenes Cyclopropanecarboxylic acids Aryl fluorides Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 214.620 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.02 Da
• Monoisotopic Mass: 214.02 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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