Cas no 13180-39-7 (Isoquinoline,1,3,4,5,6,7,8-heptafluoro-)
13180-39-7 structure
Product Name:Isoquinoline,1,3,4,5,6,7,8-heptafluoro-
Isoquinoline,1,3,4,5,6,7,8-heptafluoro- Chemical and Physical Properties
Names and Identifiers
-
- Isoquinoline,1,3,4,5,6,7,8-heptafluoro-
- Isoquinoline, heptafluoro-
- 1,3,4,5,6,7,8-heptafluoroisoquinoline,isoquinoline
- Perfluoroisoquinoline
- SCHEMBL4313674
- DTXSID10927350
- 13180-39-7
- Isoquinoline,heptafluoro-
- Heptafluoroisoquinoline
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- Inchi： 1S/C9F7N/c10-3-1-2(4(11)7(14)6(3)13)8(15)17-9(16)5(1)12
- InChI Key： XQRRSUIMAAZUTJ-UHFFFAOYSA-N
- SMILES： FC1=C(C(=C(C2C(=NC(=C(C=21)F)F)F)F)F)F
Computed Properties
- Exact Mass: 254.9919
- Monoisotopic Mass: 254.99189614g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 17
- Rotatable Bond Count: 0
- Complexity: 291
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.5
- Topological Polar Surface Area: 12.9?2
Experimental Properties
- PSA: 12.89
Isoquinoline,1,3,4,5,6,7,8-heptafluoro- Related Literature
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1. Polyfluoroheterocyclic compounds. Part VIII. Nucleophilic substitution in heptafluoro-quinoline and -isoquinolineR. D. Chambers,M. Hole,W. K. R. Musgrave,R. A. Storey,B. Iddon J. Chem. Soc. C 1966 2331
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R. D. Chambers,M. Hole,W. K. R. Musgrave,J. G. Thorpe J. Chem. Soc. C 1971 61
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R. D. Chambers,M. Hole,W. K. R. Musgrave,R. A. Storey J. Chem. Soc. C 1967 53
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4. Remarkable orientational effects in the displacement of the fluorine from heptafluoro-isoquinoline and -quinoline towards sulfur nucleophiles. Further reactions with oxygen nucleophilesGerald M. Brooke,Richard D. Chambers,Christopher J. Drury,Michael J. Bower J. Chem. Soc. Perkin Trans. 1 1993 2201
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5. Polyfluoroheterocyclic compounds. Part VII. Heptafluoro-quinoline and -isoquinolineR. D. Chambers,M. Hole,B. Iddon,W. K. R. Musgrave,R. A. Storey J. Chem. Soc. C 1966 2328
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