2-Chloro-4-fluorophenol - ≥99% , CAS No.1996-41-4

CAS: 1996-41-4 Cat. No.: C124476 Molecular Weight: 146.55 Beilstein Registry Number: 1861277 EC Number: 217-876-7

GRADE & PURITY ≥99%

Synonyms

A19902 | AKOS000119579 | DTXSID60173744 | J-012898 | EINECS 217-876-7 | Z104495502 | W-107658 | SCHEMBL104856 | C1598 | 1-Bromo-2,3,5-trifluorobezene | PS-8942 | 2-chlor-4-fluorophenol | MFCD00002168 | FT-0611771 | AC-5937 | EN300-21349 | InChI=1/C6H4ClFO

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

A19902 | AKOS000119579 | DTXSID60173744 | J-012898 | EINECS 217-876-7 | Z104495502 | W-107658 | SCHEMBL104856 | C1598 | 1-Bromo-2, 3, 5-trifluorobezene | PS-8942 | 2-chlor-4-fluorophenol | MFCD00002168 | FT-0611771 | AC-5937 | EN300-21349 | InChI=1/C6H4ClFO

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488184984
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184984
• Canonical Smiles: C1=CC(=C(C=C1F)Cl)O
• IUPAC Name: 2-chloro-4-fluorophenol
• InChIKey: IGYXYGDEYHNFFT-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClFO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H
• Isomeric SMILES: C1=CC(=C(C=C1F)Cl)O
• WGK Germany: 3
• Molecular Weight: 146.55
• Beilstein: 1861277
• Reaxy-Rn: 1861277
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1861277&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Fluorophenols
• Direct Parent: P-fluorophenols
• Alternative Parents: O-chlorophenols Fluorobenzenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-fluorophenol - 2-chlorophenol - 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 - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-fluorophenols. These are fluorophenols carrying a iodine at the C4 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.53
• Flash Point(°F): 167 °F
• Flash Point(°C): 75°C
• Boil Point(°C): 172°C
• Melt Point(°C): 20-23°C
• Molecular Weight: 146.540 g/mol
• XLogP3: 2.500
• 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