3,4-dimethoxyphenylacetonitrile 3,4-dimethoxyphenylacetonitrile

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:93-17-4

mdl number:mfcd00001911

einecs number:202-225-1

rtecs number:al9325000

brn number:1956100

pubchem number:24847718

physical property data

1. character:solid crystal

2. density (g/ml,25/4℃):1.053

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

4. melting point (ºc): 64-66

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

6. boiling point (ºc,1.33kpa):171-178

7. refractive index: undetermined

8. flashpoint (ºc): 250

9. specific optical rotation (º): undetermined

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

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

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

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

19. solubility: undetermined

toxicological data

none yet

ecological data

none yet

molecular structure data

1. molar refractive index: 49.07

2. molar volume (m³/mol）：163.6

3. isotonic specific volume (90.2k):405.5

4. surface tension (dyne/cm):37.7

5. polarizability（10^-24cm³):19.45

calculate chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 42.2

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 196

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

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

none yet

storage method

this product should be kept sealed and dry.

synthesis method

from o-dimethoxybenzene ([91-16-7]), via methyl chloride derived from base and cyanide.

purpose

used as an intermediate in organic synthesis.

75pt; text-align: left; mso-list: l0 level2 lfo1; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; tab-stops: list 36.0pt” align=left>3. isotonic specific volume ( 90.2k):405.5

4. surface tension (dyne/cm):37.7

5. polarizability（10^-24cm³):19.45

calculate chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 42.2

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 196

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

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

none yet

storage method

this product should be kept sealed and dry.

synthesis method

from o-dimethoxybenzene ([91-16-7]), via methyl chloride derived from base and cyanide.

purpose

used as an intermediate in organic synthesis.