2-Methoxy-4-fluorobenzyl chloride - ≥97.0%(HPLC) , CAS No.157068-04-7

CAS: 157068-04-7 Cat. No.: M729397 PubChem CID: 18755439

GRADE & PURITY ≥97%(HPLC)

Storage

Room temperature

Specifications

Specifications & Purity

≥97.0%(HPLC)

Storage

Room temperature

Purity

≥97%(HPLC)

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)F)CCl
• IUPAC Name: 1-(chloromethyl)-4-fluoro-2-methoxybenzene
• InChIKey: UWENSPCOUMZCBU-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClFO/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)F)CCl
• Alternate CAS: 157068-04-7
• PubChem CID: 18755439

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl chlorides
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Organofluorides Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Benzyl chloride - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Ether - Organofluoride - Organooxygen compound - Alkyl chloride - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl chlorides. These are organic compounds containing a benzene skeleton substituted with a chloromethyl group.
• 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

• Molecular Weight: 174.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 174.025 Da
• Monoisotopic Mass: 174.025 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 121.000
• 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