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444904-02-3 structure

Iupac Name:(3S)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine
CAS No.:444904-02-3
Molecular Weight:245.366
Molecular Formula:C5H6BRNO4 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C16H23NO/c1-12(2)18-15-7-5-6-14(10-15)16-8-9-17(4)11-13(16)3/h5-8,10,12-13H,9,11H2,1-4H3/t13-/m1/s1
InChkey
JCOCMGVCOFDDLL-CYBMUJFWSA-N
Canonical Smiles
CC1CN(CC=C1C2=CC(=CC=C2)OC(C)C)C
Properties
Solubility
Very soluble in alcohol, benzene, chloroform, ether; practically insoluble in water.
Color/Form
CLEAR, AMBER LIQUID
Yellow, oily liquid
REDDISH-YELLOW OILY LIQUID /TECHNICAL PRODUCT/
Spectral properties
Intense mass spectral peaks: 95 m/z (100%), 93 m/z (85%), 41 m/z (82%), 121 m/z (64%)
Index of refraction = 1.512 @ 25 deg C/D
Safety and Handling
Skin, Eye, and Respiratory Irritations
Very irritating to eyes, mucous membranes, and skin.
Fire Potential
Flammable when exposed to heat or flame; can react vigorously with oxidizing materials.
Formulations/Preparations
USEPA/OPP Pesticide Code 047101; Trade Names: Thanite, ENT-92.
ITS MAIN FORMULATION IS IN SOLN IN KEROSENE OR OTHER PETROLEUM OILS.
EMULSION.../BORNATE/ CONTAINING ISOBORNYL THIOCYANOACETATE-TECHNICAL (5%) & DIOCTYL SODIUM SULFOSUCCINATE (0.6%)...
AEROSOLS, LIQUID OIL SPRAYS, EMULSIFIABLE CONCENTRATES, DUSTS.
IT IS APPLIED AS AN EMULSION CONTAINING 4.1% OF ISOBORNYL THIOCYANOACETATE, 0.9% RELATED COMPD, AND 35% PROPYLENE GLYCOL OR AS A CREAM.
The technical grade contains 82% or more of isobornyl thiocyanoacetate, also other terpenes and derivatives.
Reactivities and Incompatibilities
... Can react vigorously with oxidizing materials.
Other Preventative Measures
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
/THIOCYANATES/...ARE...SOMEWHAT VOLATILE AND SHOULD ALWAYS BE USED WITH GOOD VENTILATION. /THIOCYANATES/
Protective Equipment and Clothing
Very irritating to eyes, mucous membranes, and skin.
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Computational chemical data
  • Molecular Weight:245.366g/mol
  • Molecular Formula:C5H6BRNO4
  • Compound Is Canonicalized:True
  • Exact Mass:245.178
  • Monoisotopic Mass:245.178
  • Complexity:298
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:12.5A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:1
  • 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: AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAAAAAADRThmAYyBoMABACA AiBCAACCCAAgIAAIiAAOCIgMJiKEsRqGOCCkwBGIqAeQwPAOAAABAAAAAAAAAAIAAAAAAAAAAAAA AA==
 
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