3,4-dimethoxyphenylacetonitrile 3,4-dimethoxyphenylacetonitrile
structural formula
| business number | 025y |
|---|---|
| molecular formula | c10h11no2 |
| molecular weight | 177.20 |
| label |
(3,4-dimethoxyphenyl)acetonitrile, veratrum nitrile, 3,4-dimethoxybenzonitrile, 3,4-dimethoxy-benzeneacetonitril, 3,4-dimethoxybenzyl cyanide |
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.
