α-(trichloromethyl)benzyl acetate

structural formula

• 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:90-17-5

mdl number:mfcd00000804

einecs number:201-972-0

rtecs number:aj8375000

brn number:none

pubchem number:24857523

physical property data

1. properties: colorless or white crystal. has a faint rose aroma.

2. density (g/ml, 25/4℃): undetermined

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

4. melting point (ºc): 88-88

5. boiling point (ºc, normal pressure): 280-282

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

7. refractive index: undetermined

8. flash point (ºc): 88℃

9. specific rotation (º): undetermined

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

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

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

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

14. critical temperature (ºc): undetermined

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15. critical pressure (kpa): undetermined

16. log value of oil-water (octanol/water) partition coefficient: undetermined

17. explosion upper limit (%, v/v): undetermined

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

19. solubility: insoluble in water, soluble in ethanol .

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 61.35

2. molar volume (cm³/mol): 193.6

3. isotonic specific volume (90.2k) : 497.2

4. surface tension (dyne/cm): 43.4

5. polarizability (10^-24cm³): 24.32

1. purpose

spice, preparationrose, bay leaves and other scented flavors are used in cosmetics and soap flavors; they are also used as fixatives.
preparation or source: use benzaldehyde and chloroform as raw materials, react in an alkaline solution to generate α-(chloroform) benzyl alcohol, and then react with acetyl chloride or acetic anhydride.

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 3.5

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 26.3

7. number of heavy atoms: 15

8. surface charge: 0

9. complexity: 219

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 1

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

storage method

this product should be stored in a sealed, cool, dry place. packed in tin cans or iron drums.

synthesis method

using benzaldehyde and chloroform as raw materials, react in an alkaline solution to generate α-(chloroform) benzyl alcohol, which is then reacted with acetyl chloride or acetic anhydride.

purpose

1. spices, used to prepare rose, fragrant leaf and other fragrances, used in cosmetics and soap flavors; also used as fixatives.

2. this product can only be used for the preparation of cosmetics and daily chemical fragrances, and cannot be used as credit fragrances.