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Cas Database |
| Name |
3,4-(Methylenedioxy)phenylacetonitrile |
EINECS | 224-655-9 |
| CAS No. | 4439-02-5 | Density | 1.27g/cm3 |
| PSA | 42.25000 | LogP | 1.48138 |
| Solubility | Insoluble in water. | Melting Point |
43-45 ºC |
| Formula | C9H7NO2 | Boiling Point | 299.7 °C at 760 mmHg |
| Molecular Weight | 161.16 | Flash Point | 130.5°C |
| Transport Information | 3439 | Appearance | Pale yellow low melting solid |
| Safety | S36/37;S36 | Risk Codes | R20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
|
| Synonyms |
Acetonitrile,[3,4-(methylenedioxy)phenyl]- (6CI,7CI,8CI);(Benzo[1,3]dioxol-5-yl)acetonitrile;(Benzodioxol-5-yl)acetonitrile;3,4-Methylenedioxybenzylcyanide;5-Cyanomethyl-1,3-benzodioxole;Benzodioxole-5-acetonitrile;Homopiperonylonitrile;Piperonylacetonitrile;[3,4-(Methylenedioxy)phenyl]acetonitrile;1,3-Benzodioxole-5-acetonitrile; |
Article Data | 29 |
3,4-(Methylenedioxy)phenylacetonitrile Synthetic route
- 180330-90-9
Benzo[1,3]dioxol-5-yl-chloro-acetonitrile
- 4439-02-5
3,4-methylenedioxyphenylacetonitrile
| Conditions | Yield |
|---|---|
| With sodium hydrogen telluride; acetic acid In ethanol; benzene at -20℃; for 0.333333h; | 98% |
- 84784-39-4
Benzo[1,3]dioxol-5-yl-methylsulfanyl-acetonitrile
- 4439-02-5
3,4-methylenedioxyphenylacetonitrile
| Conditions | Yield |
|---|---|
| With acetic acid; zinc at 100℃; for 1h; | 90% |
| Conditions | Yield |
|---|---|
| With 2,2,6,6-tetramethyl-piperidine-N-oxyl; free radical; trichloroisocyanuric acid In dichloromethane at 10℃; for 2.5h; | 89% |
- 2635-13-4
1,2-(methylenedioxy)-4-bromobenzene
- 1071-36-9
sodium cyanoacetate
- 4439-02-5
3,4-methylenedioxyphenylacetonitrile
| Conditions | Yield |
|---|---|
| With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; bis(η3-allyl-μ-chloropalladium(II)) In 1,3,5-trimethyl-benzene at 20 - 140℃; for 5.16667h; Inert atmosphere; Sealed tube; chemoselective reaction; | 89% |
| Conditions | Yield |
|---|---|
| With tetrachloromethane; 18-crown-6 ether; tributylphosphine In acetonitrile for 24h; Ambient temperature; | 84% |
- 4439-02-5
3,4-methylenedioxyphenylacetonitrile
| Conditions | Yield |
|---|---|
| With potassium fluoride In water; N,N-dimethyl-formamide at 125℃; for 16h; Inert atmosphere; | 81% |
- 333-20-0
potassium thioacyanate
- 218144-97-9
N'-(benzo[d][1,3]dioxol-5-ylmethylene)-4-methylbenzenesulfonohydrazide
- 4439-02-5
3,4-methylenedioxyphenylacetonitrile
| Conditions | Yield |
|---|---|
| With copper(l) iodide; oxygen; 1,8-diazabicyclo[5.4.0]undec-7-ene; toluene-4-sulfonic acid hydrazide In 1-methyl-pyrrolidin-2-one; acetonitrile at 80℃; under 760.051 Torr; for 7h; Molecular sieve; Green chemistry; | 81% |
- 20850-43-5
5-(chloromethyl)-1,3-benzodioxole
- 4439-02-5
3,4-methylenedioxyphenylacetonitrile
| Conditions | Yield |
|---|---|
| With sodium cyanide | 78% |
- 7228-38-8
5-chloro-1,3-benzodioxole
- 105-56-6
ethyl 2-cyanoacetate
- 4439-02-5
3,4-methylenedioxyphenylacetonitrile
| Conditions | Yield |
|---|---|
| Stage #1: 5-chloro-1,3-benzodioxole; ethyl 2-cyanoacetate With N-(2-methylnaphthalen-1-yl)-N’-(pyridin-2-ylmethyl)oxalamide; copper(I) bromide; sodium t-butanolate In isopropyl alcohol at 105℃; for 24h; Schlenk technique; Inert atmosphere; Stage #2: With water In isopropyl alcohol at 105℃; for 12h; Schlenk technique; Inert atmosphere; Cooling; | 71% |
| Conditions | Yield |
|---|---|
| With titanium tetrachloride; tetraethylammonium tosylate In N,N-dimethyl-formamide electroreduction - 4 mA/cm2; | 66% |
3,4-(Methylenedioxy)phenylacetonitrile Chemical Properties
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IUPAC Name: 2-(1,3-Benzodioxol-5-yl)acetonitrile
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)CC#N
InChI: InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
InChIKey: ZQPBOYASBNAXOZ-UHFFFAOYSA-N
Molecular Weight: 161.15738 [g/mol]
Molecular Formula: C9H7NO2
XLogP3: 1.6
H-Bond Donor: 0
H-Bond Acceptor: 3
EINECS: 224-655-9
Melting Point: 43-45 °C(lit.)
Index of Refraction: 1.574
Molar Refractivity: 41.87 cm3
Molar Volume: 126.8 cm3
Surface Tension: 56.4 dyne/cm
Density: 1.27 g/cm3
Flash Point: 130.5 °C
Enthalpy of Vaporization: 53.97 kJ/mol
Boiling Point: 299.7 °C at 760 mmHg
Vapour Pressure: 0.00117 mmHg at 25 °C
Product Categories: Pharmaceutical Intermediates;Aromatic Nitriles
Appearance of 3,4-(Methylenedioxy)phenylacetonitrile (CAS NO.4439-02-5): Pale yellow low melting solid
3,4-(Methylenedioxy)phenylacetonitrile Safety Profile
Hazard Codes: 
Xn
Risk Statements: 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 36-36/37
S36:Wear suitable protective clothing.
S36/37:Wear suitable protective clothing and gloves.
RIDADR: 3439
WGK Germany: 3
HazardClass: 6.1
PackingGroup of 3,4-(Methylenedioxy)phenylacetonitrile (CAS NO.4439-02-5): III
3,4-(Methylenedioxy)phenylacetonitrile Specification
3,4-(Methylenedioxy)phenylacetonitrile (CAS NO.4439-02-5), its Synonyms are 1,3-Benzodioxole-5-acetonitrile ; Homopiperonylnitrile ; Acetonitrile,[3,4-(methylenedioxy)phenyl]- (6CI,7CI,8CI) ; (Benzo[1,3]dioxol-5-yl)acetonitrile ; (Benzodioxol-5-yl)acetonitrile ; 5-Cyanomethyl-1,3-benzodioxole ; Benzodioxole-5-acetonitrile .
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