3-Ethoxy-2,4-difluorophenol , CAS No.1017778-14-1

CAS: 1017778-14-1 Cat. No.: E1014927 Formula: C₈H₈F₂O₂ Molecular Weight: 174.15 PubChem CID: 46737644

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1F)O)F
• IUPAC Name: 3-ethoxy-2,4-difluorophenol
• InChIKey: CCNBSCYSXFZNAU-UHFFFAOYSA-N
• INCHI: 1S/C8H8F2O2/c1-2-12-8-5(9)3-4-6(11)7(8)10/h3-4,11H,2H2,1H3
• Isomeric SMILES: CCOC1=C(C=CC(=C1F)O)F
• PubChem CID: 46737644
• Molecular Weight: 174.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds P-fluorophenols O-fluorophenols Fluorobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halophenol - 2-halophenol - 2-fluorophenol - 4-fluorophenol - Phenol ether - Phenoxy compound - Alkyl aryl ether - Halobenzene - Fluorobenzene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl fluoride - Monocyclic benzene moiety - Ether - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with 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

• Molecular Weight: 174.140 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 174.049 Da
• Monoisotopic Mass: 174.049 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 143.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1017778-14-1, the molecular formula is C8H8F2O2, and the molecular weight is 174.15 g/mol. InChIKey CCNBSCYSXFZNAU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.