3,5-DIMETHOXYPHENYLACETONITRILE

The Benzeneacetonitrile,3,5-dimethoxy-, with the CAS registry number 13388-75-5, is also known as 3,5-Dimethoxyphenylacetonitrile. It belongs to the product categories of Aromatic Nitriles; C₁₀ to C₂₇; Cyanides/Nitriles; Nitrogen Compounds. This chemical's molecular formula is C₁₀H₁₁NO₂ and formula weight is 177.2. What's more, its IUPAC name is called 2-(3,5-dimethoxyphenyl)acetonitrile.

Physical properties of Benzeneacetonitrile,3,5-dimethoxy- are: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.16; (4)ACD/LogD (pH 7.4): 1.16; (5)ACD/BCF (pH 5.5): 4.48; (6)ACD/BCF (pH 7.4): 4.48; (7)ACD/KOC (pH 5.5): 101.87; (8)ACD/KOC (pH 7.4): 101.87; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.25 Å²; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 49.07 cm³; (15)Molar Volume: 163.6 cm³; (16)Surface Tension: 37.7 dyne/cm; (17)Density: 1.082 g/cm³; (18)Flash Point: 127.3 °C; (19)Enthalpy of Vaporization: 55.8 kJ/mol; (20)Boiling Point: 316.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000404 mmHg at 25°C.

Use of Benzeneacetonitrile,3-bromo-: it can be used to produce (3,5-dimethoxy-phenyl)-acetic acid by heating. This reaction is a kind of . It will need reagent 40% NaOH, H₂O₂ and solvent ethanol. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. When using it, you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC(=CC(=C1)CC#N)OC
(2)InChI: InChI=1S/C10H11NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3H2,1-2H3
(3)InChIKey: UUNRWZQWCNTSCV-UHFFFAOYSA-N