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AC1Q59JD structure
AC1Q59JD structure

AC1Q59JD

Iupac Name:bicyclo[2.2.1]heptane-2,2,3,3-tetracarbonitrile
CAS No.:6295-83-6
Molecular Weight:196.213
1. Names and Identifiers
1.1 Name
AC1Q59JD
1.2 Synonyms

(4r)-3,4-dihydro-2h-1-benzothiopyran-4-ol (R)-thiochroman-4-ol 3,4-dihydro-2h-1-benzothiopyran-4beta-ol AKOS017463678 EN300-89210 NE22961 ZINC5845567

1.3 CAS No.
6295-83-6
1.4 CID
241713
1.5 Molecular Formula
C10H9N3O (isomer)
1.6 Inchi
InChI=1S/C11H8N4/c12-4-10(5-13)8-1-2-9(3-8)11(10,6-14)7-15/h8-9H,1-3H2
1.7 InChkey
NOCISPHYYOGDFS-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC2CC1C(C2(C#N)C#N)(C#N)C#N
1.9 Isomers Smiles
C1CC2CC1C(C2(C#N)C#N)(C#N)C#N
2. Properties
2.1 Refractive Index
1.56
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:196.213g/mol
  • Molecular Formula:C10H9N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.9
  • Exact Mass:196.074896272
  • Monoisotopic Mass:196.074896272
  • Complexity:428
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:95.2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1