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13338-63-1

Basic Information
CAS No.: 13338-63-1
Name: 3,4,5-Trimethoxyphenylacetonitrile
Article Data: 36
Molecular Structure:
Molecular Structure of 13338-63-1 (3,4,5-Trimethoxyphenylacetonitrile)
Formula: C11H13 N O3
Molecular Weight: 207.229
Synonyms: Acetonitrile,(3,4,5-trimethoxyphenyl)- (6CI,7CI,8CI); (3,4,5-Trimethoxyphenyl)acetonitrile;2-(3,4,5-Trimethoxyphenyl)acetonitrile; 3,4,5-Trimethoxybenzeneacetonitrile;3,4,5-Trimethoxybenzyl cyanide; 3,4,5-Trimethoxybenzylnitrile; NSC 97556
EINECS: 236-388-5
Density: 1.104 g/cm3
Melting Point: 76-79 ºC
Boiling Point: 327.9 °C at 760 mmHg
Flash Point: 132.8 °C
Solubility: Insoluble in water
Appearance: white crystalline powder
Hazard Symbols:
Risk Codes: R20/21/22   
Safety: S24/25
PSA: 51.48000
LogP: 1.77848
Synthetic route
139109-56-1

Oxime of 3,4,5-trimethoxyphenylpyruvic acid

13338-63-1

2-(3,4,5-trimethoxyphenyl)acetonitrile

Conditions
ConditionsYield
With 1,1'-oxalyldiimidazole In benzene 1.) r.t., 15 min, 2.) 68-70 deg C, 1 h;88%
With acetic anhydride
With acetic anhydride for 0.0833333h; Heating;
951-82-6

3,4,5-trimethoxyphenyl acetic acid

13338-63-1

2-(3,4,5-trimethoxyphenyl)acetonitrile

Conditions
ConditionsYield
With sodium azide; TEA; triethylphosphine; (bis-(2-methoxyethyl)amino)sulfur trufluoride In dichloromethane; dimethyl sulfoxide at 0℃; for 50h;88%
773837-37-9

sodium cyanide

3840-30-0

5-(chloromethyl)-1,2,3-trimethoxybenzene

13338-63-1

2-(3,4,5-trimethoxyphenyl)acetonitrile

Conditions
ConditionsYield
In dimethyl sulfoxide at 20℃; for 36h;85%
In acetonitrile Reflux;
In acetonitrile for 4h; Reflux;
In dimethyl sulfoxide
10385-36-1

2,3,4-trimethoxybromobenzene

75-05-8

acetonitrile

A

13338-63-1

2-(3,4,5-trimethoxyphenyl)acetonitrile

B

36764-81-5

Bis-(3,4,5-trimethoxy-phenyl)-acetonitrile

Conditions
ConditionsYield
With ethoxyethoxyethanol; sodium amide In 1,2-dimethoxyethane 1.) 45 deg C, 2 h, 2.) -10 deg C, 2 h, 3.) -30 deg C, 4.5 h;A 83%
B 11%
21852-50-6

3,4,5-trimethoxybenzyl bromide

143-33-9

sodium cyanide

13338-63-1

2-(3,4,5-trimethoxyphenyl)acetonitrile

Conditions
ConditionsYield
In dimethyl sulfoxide Ambient temperature;75%
5955-75-9

3,4,5-trimethoxybenzoyl cyanide

13338-63-1

2-(3,4,5-trimethoxyphenyl)acetonitrile

Conditions
ConditionsYield
With sodium sulfate; ethanethiol; zinc(II) chloride weiteres Reagens: Benzol; Erwaermen des Reaktionsprodukts mit Raney-Nickel in wss. Methanol;

(3,4,5-trimethoxy-phenyl)-acetaldehyde-oxime

13338-63-1

2-(3,4,5-trimethoxyphenyl)acetonitrile

Conditions
ConditionsYield
With acetic anhydride
139109-56-1

Oxime of 3,4,5-trimethoxyphenylpyruvic acid

108-24-7

acetic anhydride

13338-63-1

2-(3,4,5-trimethoxyphenyl)acetonitrile

151-50-8

potassium cyanide

86-81-7

3,4,5-trimethoxy-benzaldehyde

13338-63-1

2-(3,4,5-trimethoxyphenyl)acetonitrile

Conditions
ConditionsYield
With water; chloroformic acid ethyl ester; magnesium sulfate Hydrieren des Reaktionsprodukts an Palladium in Benzol;
10385-36-1

2,3,4-trimethoxybromobenzene

75-05-8

acetonitrile

13338-63-1

2-(3,4,5-trimethoxyphenyl)acetonitrile

Conditions
ConditionsYield
With sodium amide 1.) liquid ammonia, 5 min, 2.) liquid ammonia, 15 min; Yield given. Multistep reaction;
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Chemistry

Molecular Formula:C11H13NO3
Molar mass:207.2258g/mol
Structure of 3,4,5-Trimethoxyphenylacetonitrile(13338-63-1):
                           
Synonyms:3,4,5-Trimethoxybenzyl cyanide;3,4,5-Trimethoxybenzylnitrile;3,4,5-Trimethoxybenzeneacetonitrile;Benzeneacetonitrile, 3,4,5-trimethoxy-;3,4,5-Trimethoxyphenylacetylnitryl
Density:1.104 g/cm3     
Flash Point:132.8 °C      
Boiling Point:327.9 °C at 760 mmHg     
Index of Refraction:1.506      
Vapour Pressure:0.000196 mmHg at 25°C     
Melting point:77-79 °C(lit.)

Uses

3,4,5-Trimethoxyphenylacetonitrile(13338-63-1) can be used as API intermediates.

Toxicity Data With Reference

1.mouse LD50 intravenous 56mg/kg (56mg/kg)  
U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04092.
2.Carcinogenicity:3,4,5-Trimethoxyphenylacetonitrile(13338-63-1)- Not listed as a carcinogen by  NTP, IARC,ACGIH, or CA Prop 65. 
Other: The toxicological properties have not been fully investigated.You can see actual entry in RTECS for complete information.

Safety Profile

Hazard Codes:Xn
Risk Statements:
20:  Harmful by inhalation
21:  Harmful in contact with skin
22:  Harmful if swallowed 
36:  Irritating to the eyes
37:  Irritating to the respiratory system
38:  Irritating to the skin
Safety Statements:
24:  Avoid contact with skin
25:  Avoid contact with eyes
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:  Wear suitable protective clothing

Specification

Stability and Reactivity of 3,4,5-Trimethoxyphenylacetonitrile(13338-63-1):
Conditions to Avoid:Incompatible materials. 
Incompatibilities with Other Materials:Strong acids , strong bases,strong oxidizing agents.
Hazardous Decomposition Products: Hydrogen cyanide,carbon dioxide,nitrogen oxides,  carbon monoxide.