3-Chloro-5-fluorophenol - ≥98% , CAS No.202982-70-5

CAS: 202982-70-5 Cat. No.: C588005 Molecular Weight: 146.55 EC Number: 606-511-0

GRADE & PURITY ≥98%

Synonyms

ZMFBYTAAMHWQHD-UHFFFAOYSA-N | Phenol, 3-chloro-5-fluoro- | SCHEMBL221839 | 3-Chloro-5-fluorophenol, AldrichCPR | EN300-248338 | PS-8946 | MFCD00042212 | AKOS006230029 | FT-0657199 | 3-chloranyl-5-fluoranyl-phenol | AC-28533 | AM82862 | 3-Chloro-5-fluoroph

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application：

3-Chloro-5-fluorophenol is used as an intermediate in organic synthesis. It plays an important role in the preparation of substituted amides as antagonists and/or inverse agonists of cannabinoid-1 receptor, substituted N-(arylmethyl)aryloxy arylcarboxamide and heteroarylcarboxamide antagonists for the PGE2 receptor EP4 for the treatment of pain, inflammation, osteoarthritis, and rheumatoid arthritis.

Specifications

Synonyms

ZMFBYTAAMHWQHD-UHFFFAOYSA-N | Phenol, 3-chloro-5-fluoro- | SCHEMBL221839 | 3-Chloro-5-fluorophenol, AldrichCPR | EN300-248338 | PS-8946 | MFCD00042212 | AKOS006230029 | FT-0657199 | 3-chloranyl-5-fluoranyl-phenol | AC-28533 | AM82862 | 3-Chloro-5-fluoroph

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

• Pubchem Sid: 504761848
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761848
• Canonical Smiles: C1=C(C=C(C=C1F)Cl)O
• IUPAC Name: 3-chloro-5-fluorophenol
• InChIKey: ZMFBYTAAMHWQHD-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClFO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• Isomeric SMILES: C1=C(C=C(C=C1F)Cl)O
• Molecular Weight: 146.55
• Reaxy-Rn: 13904470
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13904470&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Fluorophenols
          • Level6 M-fluorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Fluorophenols
• Direct Parent: M-fluorophenols
• Alternative Parents: M-chlorophenols Fluorobenzenes Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-chlorophenol - 3-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-fluorophenols. These are fluorophenols carrying a iodine at the C3 position of the 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

• Solubility: Immiscible with water.
• Refractive Index: 1.537
• Molecular Weight: 146.540 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 145.993 Da
• Monoisotopic Mass: 145.993 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 99.100
• 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