Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed S   > Spiro[6H-3a,7-methanoazulene-6,2'-oxirane],octahydro-3,8,8-trimethyl-, (2'R,3R,3aS,7R,8aS)-
1198-97-6 structure

Spiro[6H-3a,7-methanoazulene-6,2'-oxirane],octahydro-3,8,8-trimethyl-, (2'R,3R,3aS,7R,8aS)-

Iupac Name:4-phenylpyrrolidin-2-one
CAS No.:1198-97-6
EINECS(EC#): 259-057-7
Molecular Weight:161.204
Molecular Formula:C8H19CLO2SI (isomer)
Names and Identifiers
Synonyms

Cedrane,8,15-epoxy- (8CI) Spiro[6H-3a,7-methanoazulene-6,2'-oxirane],octahydro-3,8,8-trimethyl-, [3R-(3a,3ab,6b,7b,8aa)]-

Inchi
InChI=1S/C10H11NO/c12-10-6-9(7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
InChkey
HOJZEMQCQRPLQQ-UHFFFAOYSA-N
Canonical Smiles
C1C(CNC1=O)C2=CC=CC=C2
Properties
Melting Point
72.0~78.0℃
Boiling Point
94°C 19mm
Vapour
1.96E-05mmHg at 25°C
Refractive Index
1.55
Safety and Handling
Safety Statements
Poison by intraperitoneal route. When heated to decomposition it emits toxic fumes of NOx.
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:161.204g/mol
  • Molecular Formula:C8H19CLO2SI
  • Compound Is Canonicalized:True
  • Exact Mass:161.084
  • Monoisotopic Mass:161.084
  • Complexity:173
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:29.1A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAADQDBmAQwAILAAACI AiFSEAACAAAgAAAIiIEIAIgIIDKAkRGEIAAglgCIiAcciMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
Recommended Suppliers
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:86-755-33239182
  • Fax:86-755-33233381
  • Tel:86-25-66112885
  • Fax:86-25-66112885
Recommended Suppliers
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:86-755-33239182
  • Fax:86-755-33233381
  • Tel:86-25-66112885
  • Fax:86-25-66112885
 
<