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Home> Encyclopedia > Hot Product Listed 6   > 6H-4a,7-Epoxy-2H-pyrano[3,2-b]oxepin,hexahydro-8-(phenylmethoxy)-, [4aR-(4aa,7a,8a,9ab)]- (9CI)
399-44-0 structure

6H-4a,7-Epoxy-2H-pyrano[3,2-b]oxepin,hexahydro-8-(phenylmethoxy)-, [4aR-(4aa,7a,8a,9ab)]- (9CI)

Iupac Name:2-(2,4-difluorophenoxy)acetic acid
CAS No.:399-44-0
Molecular Weight:188.13
Molecular Formula:C9H6O3 (isomer)
Names and Identifiers
Synonyms

6H-4a,7-Epoxy-2H-pyrano3,2-boxepin, hexahydro-8-(phenylmethoxy)-, 4aR-(4a.alpha.,7.alpha.,8.alpha.,9a.beta.)-

Inchi
InChI=1S/C8H6F2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChkey
XNQGDQMMYURPJK-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C=C1F)F)OCC(=O)O
Properties
Refractive Index
1.5
Flash Point
229.6°C
Safety and Handling
HazardClass
IRRITANT
Computational chemical data
  • Molecular Weight:188.13g/mol
  • Molecular Formula:C9H6O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:188.029
  • Monoisotopic Mass:188.029
  • Complexity:186
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBwMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAACASgkAowDoAABgCI ACDSCAICCAAgIAAIiABGCIgNJiKEMR6COCCkwBELqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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