Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed 1   > 1,3-Dioxolane, 4,5-diethynyl-2,2-dimethyl-, (4S,5S)- (9CI)
114446-57-0 structure

1,3-Dioxolane, 4,5-diethynyl-2,2-dimethyl-, (4S,5S)- (9CI)

Iupac Name:(1R)-2-chloro-1-(2,4-dichlorophenyl)ethanol
CAS No.:114446-57-0
Molecular Weight:225.493
Molecular Formula:C9H3F4NO (isomer)
Names and Identifiers
Synonyms

(4s,5s)-4,5-diethynyl-2,2-dimethyl-1,3-dioxolane 1,3-dioxolane,4,5-diethynyl-2,2-dimethyl-, - CTK2F1950 DTXSID20663696

Inchi
InChI=1S/C8H7Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,8,12H,4H2/t8-/m0/s1
InChkey
XHEPANNURIQWRM-QMMMGPOBSA-N
Canonical Smiles
C1=CC(=C(C=C1Cl)Cl)C(CCl)O
Properties
Boiling Point
303.697°C at 760 mmHg
Computational chemical data
  • Molecular Weight:225.493g/mol
  • Molecular Formula:C9H3F4NO
  • Compound Is Canonicalized:True
  • Exact Mass:223.956
  • Monoisotopic Mass:223.956
  • Complexity:142
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:1
  • 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: AAADcYBwIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADBegmGIwAIAAAgCA AiBCAAACAAAgBQAIiAAAC4gINiKBExCAcAAkwAEImAeAwKAOBAAAAACBAAAIAAAAAQIAAAAAAAAA AA==
 
<