6-Chloro-2-fluoro-3-methylanisole - ≥97% , CAS No.261762-80-5

CAS: 261762-80-5 Cat. No.: C700727 Molecular Weight: 174.6 EC Number: 670-700-4 PubChem CID: 2773659

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C(C=C1)Cl)OC)F
• IUPAC Name: 1-chloro-3-fluoro-2-methoxy-4-methylbenzene
• InChIKey: SVMWIPGMWUYBGU-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClFO/c1-5-3-4-6(9)8(11-2)7(5)10/h3-4H,1-2H3
• Isomeric SMILES: CC1=C(C(=C(C=C1)Cl)OC)F
• PubChem CID: 2773659
• Molecular Weight: 174.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Toluenes Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Aryl fluorides Aryl chlorides Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Toluene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Ether - Organohalogen compound - Organic oxygen compound - Organochloride - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• 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: 131.000
• 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