1-(3-Fluorophenyl)cyclopropanecarboxylic acid - ≥95% , CAS No.248588-33-2

CAS: 248588-33-2 Cat. No.: F588402 Molecular Weight: 180.18 EC Number: 856-600-5

GRADE & PURITY ≥95%

Synonyms

1-(3-fluorophenyl)cyclopropane-1-carboxylic acid | SCHEMBL301111 | 1-(3-Fluorophenyl)cyclopropanecarboxylicacid | FT-0677910 | 1-(3-fluorophenyl)cyclopropanecarboxylic acid | 1-(3-Fluoro-phenyl)-cyclopropanecarboxylic acid | 1-(3-Fluorophenyl)-cyclopropan

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

1-(3-fluorophenyl)cyclopropane-1-carboxylic acid | SCHEMBL301111 | 1-(3-Fluorophenyl)cyclopropanecarboxylicacid | FT-0677910 | 1-(3-fluorophenyl)cyclopropanecarboxylic acid | 1-(3-Fluoro-phenyl)-cyclopropanecarboxylic acid | 1-(3-Fluorophenyl)-cyclopropan

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC1(C2=CC(=CC=C2)F)C(=O)O
• IUPAC Name: 1-(3-fluorophenyl)cyclopropane-1-carboxylic acid
• InChIKey: OKOPJQWSINWAMU-UHFFFAOYSA-N
• INCHI: 1S/C10H9FO2/c11-8-3-1-2-7(6-8)10(4-5-10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
• Isomeric SMILES: C1CC1(C2=CC(=CC=C2)F)C(=O)O
• Alternate CAS: 248588-33-2
• Molecular Weight: 180.18
• Reaxy-Rn: 14257773
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14257773&ln=

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: Cyclopropanecarboxylic acids Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organofluoride - Organic oxide - Organohalogen compound - 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: 180.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 180.059 Da
• Monoisotopic Mass: 180.059 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 223.000
• 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