3-Fluoro-4-methylphenol - ≥98%(GC) , CAS No.452-78-8

CAS: 452-78-8 Cat. No.: F124276 Molecular Weight: 126.13 Beilstein Registry Number: 6(4)2133 EC Number: 610-235-6

GRADE & PURITY ≥98%(GC)

Synonyms

AC-3800 | FT-0615696 | 3-Fluoro-4-methylphenol, AldrichCPR | AKOS005063850 | SCHEMBL257925 | 3-Fluoro-p-cresol | GJOOCAXPERKNMN-UHFFFAOYSA-N | A826757 | F0481 | 3-Fluoro-4-methylphenol | 3-Fluoro-4-methyl-phenol | 3-fluoranyl-4-methyl-phenol | J-512498 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-3800 | FT-0615696 | 3-Fluoro-4-methylphenol, AldrichCPR | AKOS005063850 | SCHEMBL257925 | 3-Fluoro-p-cresol | GJOOCAXPERKNMN-UHFFFAOYSA-N | A826757 | F0481 | 3-Fluoro-4-methylphenol | 3-Fluoro-4-methyl-phenol | 3-fluoranyl-4-methyl-phenol | J-512498 |

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)O)F
• IUPAC Name: 3-fluoro-4-methylphenol
• InChIKey: GJOOCAXPERKNMN-UHFFFAOYSA-N
• INCHI: 1S/C7H7FO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)O)F
• Molecular Weight: 126.13
• Beilstein: 6(4)2133
• Reaxy-Rn: 1931683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1931683&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Para cresols
• Alternative Parents: M-fluorophenols Toluenes Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halophenol - 3-fluorophenol - P-cresol - Fluorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Aryl halide - Aryl fluoride - Monocyclic benzene moiety - Organohalogen compound - Organic oxygen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
• 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: 1.515
• Boil Point(°C): 196°C
• Melt Point(°C): 29 °C
• Molecular Weight: 126.130 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 126.048 Da
• Monoisotopic Mass: 126.048 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.900
• 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