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CAS No.: | 19924-43-7 |
---|---|
Name: | (3-Methoxyphenyl)acetonitrile |
Article Data: | 40 |
Molecular Structure: | |
Formula: | C9H9NO |
Molecular Weight: | 147.177 |
Synonyms: | Acetonitrile,(m-methoxyphenyl)- (7CI,8CI);(m-Methoxyphenyl)acetonitrile;2-(3-Methoxyphenyl)acetonitrile;3-Methoxybenzeneacetonitrile;3-Methoxybenzyl cyanide;Limnanthin nitrile;NSC143401;m-Methoxybenzyl cyanide; |
EINECS: | 243-428-5 |
Density: | 1.053 g/cm3 |
Melting Point: | 8oC |
Boiling Point: | 286.4 °C at 760 mmHg |
Flash Point: | 98.9 °C |
Solubility: | Insoluble in water |
Appearance: | clear colorless to slightly yellow liquid |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-37/39-36 |
PSA: | 33.02000 |
LogP: | 1.76128 |
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The IUPAC name of Benzeneacetonitrile,3-methoxy- is 2-(3-methoxyphenyl)acetonitrile. With the CAS registry number 19924-43-7, it is also named as 3-Methoxybenzyl cyanide. The product's categories are Aromatic Nitriles; Phenyls & Phenyl-Het. It is clear colorless to slightly yellow liquid which is insoluble in water. Additionally, this chemical should be sealed at the temperature of 2-8 °C.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.41; (6)ACD/BCF (pH 7.4): 6.41; (7)ACD/KOC (pH 5.5): 131.59; (8)ACD/KOC (pH 7.4): 131.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.519; (13)Molar Refractivity: 42.39 cm3; (14)Molar Volume: 139.6 cm3; (15)Polarizability: 16.8×10-24 cm3; (16)Surface Tension: 38.9 dyne/cm; (17)Enthalpy of Vaporization: 52.55 kJ/mol; (18)Vapour Pressure: 0.00264 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 147.068414; (21)MonoIsotopic Mass: 147.068414; (22)Topological Polar Surface Area: 33; (23)Heavy Atom Count: 11; (24)Complexity: 158.
Preparation of Benzeneacetonitrile,3-methoxy-: It can be obtained by methylamine and 1-bromo-2-methoxy-benzene. This reaction needs reagent NaNH2 and solvent acetonitrile. The yield is 73 %. And this reaction can obtain another product N-methyl-m-anisidine.
Uses of Benzeneacetonitrile,3-methoxy-: It can be used as pharmaceutical intermediate. And it reacts with iodomethane to get 2-(3-methoxy-phenyl)-2-methyl-propionitrile. This reaction which is methylation needs reagent KOH and triethylbenzylammonium bromide and solvent toluene at temperature of 80 °C. The yield is 57 %.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must 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(OC)ccc1
2. InChI:InChI=1/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3