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Home> Hot Product Listed 2   > 2-(4-chlorophenyl)-2-(diethylamino)acetonitrile
552-02-3 structure

2-(4-chlorophenyl)-2-(diethylamino)acetonitrile

Iupac Name:(1aR,4S,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CAS No.:552-02-3
Molecular Weight:222.372
Molecular Formula:C11H14N2O3 (isomer)
Names and Identifiers
Synonyms

2-(diethylamino)-2-(4-chlorophenyl)acetonitrile CS-10053 OR300812 zx-rl004654

Inchi
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1
InChkey
AYXPYQRXGNDJFU-IMNVLQEYSA-N
Canonical Smiles
CC1CCC2C1C3C(C3(C)C)CCC2(C)O
Isomers Smiles
C[C@@H]1CC[C@H]2[C@@H]1C3[C@H](C3(C)C)CC[C@]2(C)O
Properties
Refractive Index
1.492
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:222.372g/mol
  • Molecular Formula:C11H14N2O3
  • Compound Is Canonicalized:True
  • Exact Mass:222.198
  • Monoisotopic Mass:222.198
  • Complexity:309
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:6
  • 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: AAADceBwIAAAAAAAAAAAAAAAGAAAAYAAAAAAAAAABgAYAADAAAAAGgAACAAAD0SAgAACAAAAAgAA AAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAAAAAAAAAAAAAQAACAAA AA==
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