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Home> Encyclopedia > Hot Product Listed X   > XVJQMFRHWPSTDY-UHFFFAOYSA-N
1159825-57-6 structure

XVJQMFRHWPSTDY-UHFFFAOYSA-N

Iupac Name:2,3-dihydro-1H-isoindole-4-carbonitrile;hydrochloride
CAS No.:1159825-57-6
Molecular Weight:180.635
Molecular Formula:C9H9ClN2 (isomer)
Names and Identifiers
Synonyms

1H-Isoindole-4-carbonitrile, 2,3-dihydro-, hydrochloride (1:1) 2,3-dihydro-1h-isoindole-4-carbonitrile hydrochloride 2,3-dihydro-1h-isoindole-4-carbonitrile--hydrogen chloride (1/1) 2597AA 4-cyano-isoindoline hcl 4-cyano-isoindoline hydrochloride 4-cyano-isoindoline hydrochloride, aldrichcpr 4-cyanoisoindoline hydrogen chloride AB0075648 AK109721 AKOS016009105 BG01505824 DTXSID50679467 isoindoline-4-carbonitrile hydrochloride isoindoline-4-carbonitrilehydrochloride KB-225162 KB-254440 mfcd10700139 MOLPORT-027-835-186 X-2084 Z2509351122

Inchi
InChI=1S/C9H8N2.ClH/c10-4-7-2-1-3-8-5-11-6-9(7)8;/h1-3,11H,5-6H2;1H
InChkey
XVJQMFRHWPSTDY-UHFFFAOYSA-N
Canonical Smiles
C1C2=CC=CC(=C2CN1)C#N.Cl
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

Computational chemical data
  • Molecular Weight:180.635g/mol
  • Molecular Formula:C9H9ClN2
  • Compound Is Canonicalized:True
  • Exact Mass:180.045
  • Monoisotopic Mass:180.045
  • Complexity:191
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:35.8A^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:2
  • CACTVS Substructure Key Fingerprint: AAADccBzAAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAAQAAAADADBGAQwAILAAACQ BiBCAACiAAAgAAAIiIAIBIgIoCKAkRGEIAhggACIiA8QgMAOgAACAAAQAAAAAAQAACAAAAAAAAAA AA==
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