structural formula
| business number | 03bt |
|---|---|
| molecular formula | c10h15no2 |
| molecular weight | 181.23 |
| label |
3,4-dimethoxyphenylethylamine, 2-(3,4-dimethoxyphenyl)ethylamine, 2-(3,4-dimethoxy)ethylamine, high veratrylamine, 2-(3,4-dimethoxyphenyl)ethylamine, homoveratrylamine, aromatic compounds |
numbering system
cas number:120-20-7
mdl number:mfcd00008188
einecs number:204-376-9
rtecs number:sh2300000
brn number:474393
pubchem number:24893271
physical property data
1. characteristics: solid crystal.
2. density (g/ml,25℃): 1.074
3. relative vapor density (g/ml,air =1): undetermined
4. melting point (ºc): 124
5. boiling point (ºc,normal pressure): undetermined
6. boiling point (ºc, 2.0kpa):188
7. refractive index: undetermined
8. flashpoint (ºc): undetermined
9. specific rotation (º): undetermined
10. autoignition point or ignition temperature (ºc): undetermined
11. vapor pressure (mmhg,ºc): undetermined
12. saturated vapor pressure (kpa, ºc): undetermined
13. heat of combustion (kj/mol): undetermined
14. critical temperature (ºc): undetermined
15. critical pressure (kpa): undetermined
16. oil and water (octanol/log value of the partition coefficient for water: undetermined
17. explosion limit (%,v/v): undetermined
18. lower explosion limit (%,v/v): undetermined
19. solubility: undetermined
toxicological data
1. acute toxicity: mouse oral ld50: 181mg/kg
mouse intravenously ld50: 56mg/kg
ecological data
none
molecular structure data
5. molecular property data:
1. molar refractive index: 52.69
2. molar volume (m3/mol）：173.9
3. isotonic specific volume (90.2k):426.2
4. surface tension (dyne/cm):36.0
5. polarizability（10-24cm3):20.88
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 3
4. number of rotatable chemical bonds: 4
5. number of tautomers: none
6. topological molecule polar surface area 44.5
7. number of heavy atoms: 13
8. surface charge: 0
9. complexity: 141
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
storage method
none
synthesis method
from 3,4-dimethoxyphenylacetonitrile ([93-17-4]) obtained by catalytic hydrogenation.
purpose
used as an intermediate in organic synthesis.
3/mol):173.9
3. isotonic specific volume (90.2k):426.2
4. surface tension (dyne/cm):36.0
5. polarizability（10-24cm3):20.88
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 3
4. number of rotatable chemical bonds: 4
5. number of tautomers: none
6. topological molecule polar surface area 44.5
7. number of heavy atoms: 13
8. surface charge: 0
9. complexity: 141
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
storage method
none
synthesis method
from 3,4-dimethoxyphenylacetonitrile ([93-17-4]) obtained by catalytic hydrogenation.
purpose
used as an intermediate in organic synthesis.
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