4-Fluoro-α-methylbenzyl Alcohol - ≥97%(GC) , CAS No.403-41-8

CAS: 403-41-8 Cat. No.: F156599 Molecular Weight: 140.16 Beilstein Registry Number: 6(3)1682 EC Number: 206-959-3

GRADE & PURITY ≥97%(GC)

Synonyms

4-Fluoro-alpha-methylbenzyl alcohol, 99% | HMS1789N06 | Tosyl nitride | SY009323 | MFCD00004515 | 1-(4-flourophenyl)ethanol | 4-Fluoro- alpha -methylbenzyl alcohol | 4-Fluoro-alpha-methylbenzyl alcohol | 5-amino-1-hydroxynaphthalene-2-sulphonicacid | FT-0

Storage

Room temperature

Shipped In

Normal

Overview

4-Fluoro-α-methylbenzyl alcohol was isolated as phytocomponent in the methanolic extracts of the whole plant of Thevetia peruviana

Specifications

Synonyms

4-Fluoro-alpha-methylbenzyl alcohol, 99% | HMS1789N06 | Tosyl nitride | SY009323 | MFCD00004515 | 1-(4-flourophenyl)ethanol | 4-Fluoro- alpha -methylbenzyl alcohol | 4-Fluoro-alpha-methylbenzyl alcohol | 5-amino-1-hydroxynaphthalene-2-sulphonicacid | FT-0

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488184839
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184839
• Canonical Smiles: CC(C1=CC=C(C=C1)F)O
• IUPAC Name: 1-(4-fluorophenyl)ethanol
• InChIKey: PSDSORRYQPTKSV-UHFFFAOYSA-N
• INCHI: 1S/C8H9FO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3
• Isomeric SMILES: CC(C1=CC=C(C=C1)F)O
• WGK Germany: 3
• Molecular Weight: 140.16
• Beilstein: 6(3)1682
• Reaxy-Rn: 2042025
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042025&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: Aryl fluorides Secondary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organofluoride - Organohalogen compound - Alcohol - 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

• Refractive Index: 1.501
• Flash Point(°F): 196°F
• Flash Point(°C): 91°C
• Boil Point(°C): 90-92°C/7mmHg(lit.)
• Molecular Weight: 140.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 140.064 Da
• Monoisotopic Mass: 140.064 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 97.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1