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6H-1,3,6,8a-Tetraazaacenaphthylene,6-(cyclopropylmethyl)-2-(2,4-dichlorophenyl)-7-ethyl-7,8-dihydro-4-methyl-, (7S)- structure
6H-1,3,6,8a-Tetraazaacenaphthylene,6-(cyclopropylmethyl)-2-(2,4-dichlorophenyl)-7-ethyl-7,8-dihydro-4-methyl-, (7S)- structure

6H-1,3,6,8a-Tetraazaacenaphthylene,6-(cyclopropylmethyl)-2-(2,4-dichlorophenyl)-7-ethyl-7,8-dihydro-4-methyl-, (7S)-

Iupac Name:1H-indole-6-carbonitrile
CAS No.:15861-36-6
Molecular Weight:142.15734
1. Names and Identifiers
1.1 Name
6H-1,3,6,8a-Tetraazaacenaphthylene,6-(cyclopropylmethyl)-2-(2,4-dichlorophenyl)-7-ethyl-7,8-dihydro-4-methyl-, (7S)-
1.2 CAS No.
15861-36-6
1.3 CID
85146
1.4 Molecular Formula
C21H24CL2N4 (isomer)
1.5 Inchi
InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H
1.6 InChkey
SZSZDBFJCQKTRG-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CC2=C1C=CN2)C#N
1.8 Isomers Smiles
C1=CC(=CC2=C1C=CN2)C#N
2. 3D Conformer
3. Properties
3.1 Melting Point
130-132ºC
3.2 Vapour
4.51E-05mmHg at 25°C
3.3 Refractive Index
1.674
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S22;S36/37
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
3439
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:142.15734g/mol
  • Molecular Formula:C21H24CL2N4
  • XLogP3-AA:2.4
  • Exact Mass:142.053098
  • Monoisotopic Mass:142.053098
  • Complexity:191
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:39.6
  • Heavy Atom Count:11
  • 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
8. Recommended Suppliers
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