structural formula

business number	0137
molecular formula	c21h34no3br
molecular weight	428.40
label	2-([cyclohexylhydroxyphenylacetyl]oxy)-n,n-diethyl-n-methylethylammonium bromide, anweiling, 2-([cyclohexylhydroxyphenylacetyl]oxy)-n,n-diethyl-n-methylethanaminium bromide, oxyphenonium, oxydianil yellow, antrenil, antrenyl, antrenylbromide, oxifenon, oxyfenon, oxyphenon, 2-(α-cyclohexylmandeloyloxy)ethyldiethyl(methyl)ammonium bromide

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:50-10-2

mdl number:mfcd00050259

einecs number:200-010-7

rtecs number:bp7625000

brn number:none

pubchem number:24898019

physical property data

1. character: uncertain

2. density (g/ml,25/4℃): unsure

3. relative vapor density (g/ml,air=1): unsure

4. melting point (ºc): unsure

5. boiling point (ºc,normal pressure): uncertain

6. boiling point (ºc, 5.2 kpa): unsure

7. refractive index:not sure

8. flash point (ºc): unsure

9. specific optical rotation (º): unsure

10. autoignition point or ignition temperature (ºc): unsure

11. vapor pressure (kpa,25 ºc): unsure

12. saturated vapor pressure (kpa,60 ºc ): unsure

13. heat of combustion (kj/mol): unsure

14. critical temperature (ºc): unsure

15. critical pressure (kpa): unsure

16. oil and water (octanol/log value of the partition coefficient for water: uncertain

17. explosion limit (%,v/v): unsure

18. lower explosion limit (%,v/v): unsure

19. solubility:not sure

toxicological data

1, acute toxicity: human oral tdlo: 357ug/kg; rat oral ld50 : 995mg/kg; rat subcutaneous ld50: 786mg/kg; rat intravenous ld50: 13200 ug/kg;
rat intramuscularld50: 400mg/kg; mouse abdominal cavity ld50: 95mg/kg; mouse subcutaneous ld50: 350mg/kg; mouse intravenous ld50: 30mg/kg; rabbit subcutaneous ld50: 100mg/kg;
rabbit veinld50: 30mg/kg; guinea pig intravenous ldlo: 40mg /kg

ecological data

none

molecular structure data

none

compute chemical data

1. hydrophobic parameter calculation reference value (xlogp):

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 4

4. number of rotatable chemical bonds: 9

5. number of tautomers:

6. topological molecular polar surface area (tpsa):46.5

7. number of heavy atoms: 26

8. surface charge: 0

9. complexity: 409

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. the number of uncertain atomic stereocenters: 1

13. determine the number of stereocenters of chemical bonds: 0

14. uncertain number of chemical bond stereocenters: 0

15. number of covalent bond units: 2

properties and stability

none

storage method

none

synthesis method

none

purpose

none

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