3,4-Dimethoxyphenylacetonitrile

3,4-dimethoxyphenylacetonitrile structural formula

3,4-dimethoxyphenylacetonitrile structural formula

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


12. Saturation vapor pressure (kPa,60ºC): 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 water) partition coefficient: undetermined


17. Explosion limit (%,V/V): Undetermined


18. Lower explosion limit (%,V/V): Undetermined


19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

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. Polarizability10-24cm3):19.45

Compute 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

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.

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