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| CAS No.: | 7035-03-2 |
|---|---|
| Name: | 2-Methoxyphenylacetonitrile |
| Article Data: | 37 |
| Molecular Structure: | |
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|
|
| Formula: | C9H9NO |
| Molecular Weight: | 147.177 |
| Synonyms: | Acetonitrile,(o-methoxyphenyl)- (6CI,7CI,8CI);2-Methoxybenzeneacetonitrile;2-Methoxybenzylcyanide;2-Methoxyphenylacetonitrile;o-Methoxybenzyl cyanide;o-Methoxyphenylacetonitrile; |
| EINECS: | 230-314-5 |
| Density: | 1.053 g/cm3 |
| Melting Point: | 65-67 °C(lit.) |
| Boiling Point: | 268.5 °C at 760 mmHg |
| Flash Point: | 105.5 °C |
| Solubility: | very soluble in benzene |
| Appearance: | white to slightly brown crystalline powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 22-24/25-36/37-36-26 |
| Transport Information: | 2811 |
| PSA: | 33.02000 |
| LogP: | 1.76128 |
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Specification
The CAS register number of 2-Methoxyphenylacetonitrile is 7035-03-2. It also can be called as o-Anisyl cyanide and the IUPAC name about this chemical is 2-(2-methoxyphenyl)acetonitrile. The molecular formula about this chemical is C9H9NO and molecular weight is 147.18. It belongs to the Aromatic Nitriles.
Physical properties about 2-Methoxyphenylacetonitrile are: (1)ACD/LogP: 1.36; (2)ACD/LogD (pH 5.5): 1.36; (3)ACD/LogD (pH 7.4): 1.36; (4)ACD/BCF (pH 5.5): 6.41; (5)ACD/BCF (pH 7.4): 6.41; (6)ACD/KOC (pH 5.5): 131.59; (7)ACD/KOC (pH 7.4): 131.59; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 33.02Å2; (11)Index of Refraction: 1.519; (12)Molar Refractivity: 42.39 cm3; (13)Molar Volume: 139.6 cm3; (14)Polarizability: 16.8x10-24cm3; (15)Surface Tension: 38.9 dyne/cm; (16)Enthalpy of Vaporization: 50.66 kJ/mol; (17)Boiling Point: 268.5 °C at 760 mmHg; (18)Vapour Pressure: 0.00767 mmHg at 25°C.
Preparation: this chemical can be prepared by (2-methoxy-phenyl)-acetic acid amide. This reaction will need reagent phosphorus (V)-chloride.
Uses of 2-Methoxyphenylacetonitrile: it can be used to produce 1-(2-methoxy-phenyl)-cyclopentanecarbonitrile with 1,4-dibromo-butane at temperature of 110 - 120 ℃. This reaction will need reagent NaOH with reaction time of 12 hours. The yield is about 48.2%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and gloves, you also need do not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccccc1OC
(2)InChI: InChI=1/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3
(3)InChIKey: DWJKILXTMUGXOU-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3
(5)Std. InChIKey: DWJKILXTMUGXOU-UHFFFAOYSA-N