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.