3-Fluorotoluene - ≥99% , CAS No.352-70-5

CAS: 352-70-5 Cat. No.: F123650 Molecular Weight: 110.13 Beilstein Registry Number: 1903631 EC Number: 206-524-8

GRADE & PURITY ≥99%

Synonyms

1-fluoranyl-3-methyl-benzene | SCHEMBL11881 | MFCD00000339 | 3-Fluorotoluene | AKOS000119943 | m-Fluorotoluene [UN2388] [Flammable liquid] | PS-11961 | Toluene, m-fluoro- | FT-0628938 | EINECS 206-524-8 | UNII-F72W445DQ0 | 1-Fluoro-3-methylbenzene | 1-Fl

Storage

Room temperature

Shipped In

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Overview

Reaction of 3-fluorotoluene with excesses of methanol has been investigated on the large-pore catalysts and on the medium-pore HZSM-5.
3-Fluorotoluene was used in gas phase selective synthesis of 3-fluorobenzaldehyde. It was used in generation of tolyl cations by chemical ionization in mass spectrometry.

Specifications

Synonyms

1-fluoranyl-3-methyl-benzene | SCHEMBL11881 | MFCD00000339 | 3-Fluorotoluene | AKOS000119943 | m-Fluorotoluene [UN2388] [Flammable liquid] | PS-11961 | Toluene, m-fluoro- | FT-0628938 | EINECS 206-524-8 | UNII-F72W445DQ0 | 1-Fluoro-3-methylbenzene | 1-Fl

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751851
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751851
• Canonical Smiles: CC1=CC(=CC=C1)F
• IUPAC Name: 1-fluoro-3-methylbenzene
• InChIKey: BTQZKHUEUDPRST-UHFFFAOYSA-N
• INCHI: 1S/C7H7F/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
• Isomeric SMILES: CC1=CC(=CC=C1)F
• WGK Germany: 2
• UN Number: 2388
• Packing Group: II
• Molecular Weight: 110.13
• Beilstein: 1903631
• Reaxy-Rn: 1903631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903631&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: Toluenes Aryl fluorides Organofluorides Hydrofluorocarbons Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Fluorobenzene - Aryl halide - Aryl fluoride - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.4680 - 1.4710
• Flash Point(°F): 48.2 °F
• Flash Point(°C): 9°C
• Boil Point(°C): 115°C
• Melt Point(°C): -87°C
• Molecular Weight: 110.130 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 110.053 Da
• Monoisotopic Mass: 110.053 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 70.800
• 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