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Home> Hot Product Listed P   > Phosphorodiiodidothiousacid (8CI,9CI)
885518-82-1 structure

Phosphorodiiodidothiousacid (8CI,9CI)

Iupac Name:methyl 3-iodo-2H-indazole-6-carboxylate
CAS No.:885518-82-1
Molecular Weight:302.071
Molecular Formula:C16H25CL3N2O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h2-4H,1H3,(H,11,12)
InChkey
VSXHXVGWOSYULI-UHFFFAOYSA-N
Canonical Smiles
COC(=O)C1=CC2=NNC(=C2C=C1)I
Properties
Density
1.012
Boiling Point
446.9°C at 760 mmHg
Refractive Index
1.72
Reach Info
Computational chemical data
  • Molecular Weight:302.071g/mol
  • Molecular Formula:C16H25CL3N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:301.955
  • Monoisotopic Mass:301.955
  • Complexity:237
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:55A^2
  • Heavy Atom Count:14
  • 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: AAADcYBzMAAAAgAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgA4AAAADAiDngIyyPBjBACq AyTySACSBAAkAgAYuSEwbNgIJrKA9dmAtQBkyAEI6Ye8yDCOQAAAQAACAACAAACAAAQAAAAAAAAA AA==
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