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| CAS No.: | 74205-55-3 |
|---|---|
| Name: | 3-ETHOXYPHENYLACETONITRILE |
| Molecular Structure: | |
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| Formula: | C10H11NO |
| Molecular Weight: | 161.203 |
| Synonyms: | 3-Ethoxybenzeneacetonitrile; |
| Density: | 1.032 g/cm3 |
| Boiling Point: | 281.9 °C at 760 mmHg |
| Flash Point: | 118.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 33.02000 |
| LogP: | 2.15138 |
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Specification
The Benzeneacetonitrile,3-ethoxy- is an organic compound with the formula C10H11NO. The systematic name of this chemical is (3-ethoxyphenyl)acetonitrile. With the CAS registry number 74205-55-3, it is also named as 2-(3-ethoxyphenyl)acetonitrile. The product's category is Aromatic Nitriles.
Physical properties about Benzeneacetonitrile,3-ethoxy- are: (1)ACD/LogP: 1.90; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 33.02 Å2; (5)Index of Refraction: 1.514; (6)Molar Refractivity: 47.02 cm3; (7)Molar Volume: 156.1 cm3; (8)Polarizability: 18.64×10-24cm3; (9)Surface Tension: 38.3 dyne/cm; (10)Density: 1.032 g/cm3; (11)Flash Point: 118.5 °C; (12)Enthalpy of Vaporization: 52.07 kJ/mol; (13)Boiling Point: 281.9 °C at 760 mmHg; (14)Vapour Pressure: 0.00346 mmHg at 25°C.
Uses of Benzeneacetonitrile,3-ethoxy-: it can be used to produce 5-(3-ethoxy-benzyl)-1H-tetrazole by heating. It will need reagents NaN3, glacial acetic acid, acetic acid and solvent butan-1-ol. The yield is about 37.7%.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cc(OCC)ccc1
(2)InChI: InChI=1/C10H11NO/c1-2-12-10-5-3-4-9(8-10)6-7-11/h3-5,8H,2,6H2,1H3
(3)InChIKey: MBJQDUQVRZNFHX-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C10H11NO/c1-2-12-10-5-3-4-9(8-10)6-7-11/h3-5,8H,2,6H2,1H3
(5)Std. InChIKey: MBJQDUQVRZNFHX-UHFFFAOYSA-N