Basic information
- Name:
Benzeneacetonitrile,3,4-diethoxy-
- Superlist Name:
- 3,4-Diethoxyphenylacetonitrile
- CAS No.:
27472-21-5
- Molecular Structure:
- Formula:
- C12H15NO2
- Molecular Weight:
- 205.25
- Synonyms:
- Acetonitrile,(3,4-diethoxyphenyl)- (6CI,8CI);3,4-Diethoxybenzyl cyanide;
- EINECS:
- 248-479-7
- Density:
- 1.043 g/cm3
- Melting Point:
- 33-35 °C
- Boiling Point:
- 325.6 °C at 760 mmHg
- Flash Point:
- 119.5 °C
- Hazard Symbols:
Xi- Risk Codes:
- 20/21-22-36/37/38
- Safety Description:
- 26-36/37/39 Details
- Transport Information:
- UN 3439
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Specification
The IUPAC name of 3,4-Diethoxyphenylacetonitrile is 2-(3,4-diethoxyphenyl)acetonitrile. With the CAS registry number 27472-21-5, it is also named as Benzeneacetonitrile,3,4-diethoxy-. The product's categories are Aromatic Nitriles; Nitriles. In addition, its molecular formula is C12H15NO2 and molecular weight is 205.25.
The other characteristics of this product can be summarized as: (1)EINECS: 248-479-7; (2)ACD/LogP: 2.25; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.25; (5)ACD/LogD (pH 7.4): 2.25; (6)ACD/BCF (pH 5.5): 30.13; (7)ACD/BCF (pH 7.4): 30.13; (8)ACD/KOC (pH 5.5): 398.4; (9)ACD/KOC (pH 7.4): 398.4; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 5; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 58.33 cm3; (15)Molar Volume: 196.6 cm3; (16)Surface Tension: 37 dyne/cm; (17)Density: 1.043 g/cm3; (18)Flash Point: 119.5 °C; (19)Melting Point: 33-35 °C; (20)Enthalpy of Vaporization: 56.77 kJ/mol; (21)Boiling Point: 325.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000228 mmHg at 25 °C.
Uses of 3,4-Diethoxyphenylacetonitrile: this chemical is used as intermediates of Drotaverine. Furthermore, it can be used to produce C36H45N3O6.ClH.
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This reaction needs HCl and Dioxane at temperature of 20 °C for 184 hours. The yield is 49.1 %.
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. And it is also irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: N#CCc1cc(OCC)c(OCC)cc1
(2)InChI: InChI=1/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3
(3)InChIKey: OBDKFHFLERWBBI-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3
(5)Std. InChIKey: OBDKFHFLERWBBI-UHFFFAOYSA-N
