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Home> Encyclopedia > Hot Product Listed 5   > 5b,8b-Etheno-15H-cyclopenta[a]phenanthrene-6,7-dicarboxylicanhydride, 17b-acetyl-1,2,3,4,6a,7a,10,12...
1214369-42-2 structure

5b,8b-Etheno-15H-cyclopenta[a]phenanthrene-6,7-dicarboxylicanhydride, 17b-acetyl-1,2,3,4,6a,7a,10,12,13,14a,16,17-dodecahydro-3b-hydroxy-10b,13b-dimethyl-, acetate (8CI)

Iupac Name:2-cyano-4-fluorobenzoic acid
CAS No.:1214369-42-2
Molecular Weight:165.123
Molecular Formula:C5H6N2O2 (isomer)
Names and Identifiers
Synonyms

(acetyl-dimethyl-dioxo-[?]yl) acetate 17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17-dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno-15H-cyclopenta[a]p 3b,12b-etheno-4h-cyclopenta[1,2]phenanthro[9,10-c]furan-1,3-dione, 10-acetyl-5-(acetyloxy)-3a,5,6,7,7a,9,9a,10,11,12,12a,12c-dodecahydro-7a,9a-dimethyl- AC1L58W5 nsc3348 nsc-3348

Inchi
InChI=1S/C8H4FNO2/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3H,(H,11,12)
InChkey
SVBQRUGIKCKEQZ-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C=C1F)C#N)C(=O)O
Properties
Density
1.189
Boiling Point
612.6°C at 760 mmHg
Flash Point
105 °F
Computational chemical data
  • Molecular Weight:165.123g/mol
  • Molecular Formula:C5H6N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:165.023
  • Monoisotopic Mass:165.023
  • Complexity:233
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:61.1A^2
  • Heavy Atom Count:12
  • 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: AAADcYByMQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAACAAADACBmAgwCIAAAgCY BiDSCAAiAAAkAAAIiAEACMgIpjKAFRCAcQAkwAEImY+IyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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