Product Name

  • Name

    3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile

  • EINECS 244-082-8
  • CAS No. 20850-49-1
  • Article Data27
  • CAS DataBase
  • Density 1.023 g/cm3
  • Solubility
  • Melting Point 46-49 °C
  • Formula C13H17NO2
  • Boiling Point 327.3 °C at 760 mmHg
  • Molecular Weight 219.283
  • Flash Point 114.5 °C
  • Transport Information
  • Appearance Pale yellow solid
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 20850-49-1 (3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile)
  • Hazard Symbols
  • Synonyms Butyronitrile,2-(3,4-dimethoxyphenyl)-3-methyl- (8CI);2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile;3,4-Dimethoxy-a-isopropylbenzeneacetonitrile;Isopropyl(3,4-dimethoxyphenyl)acetonitrile;a-Isopropylhomoveratronitrile;a-Isopropylveratryl cyanide;2-(3,4-Dimethoxyphenyl)-2-isopropylacetonitrile;2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile;2-(3,4-Dimethoxyphenyl)-3-methylbutyronitrile;3,4-Dimethoxy-a-(1-methylethyl)benzeneacetonitrile;Benzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)-;
  • PSA 42.25000
  • LogP 2.96698

3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile Specification

The 3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile, with the CAS registry number 20850-49-1, is also known as 2-(3,4-Dimethoxy phenyl)-alpha-methylbutyronitrile. Its EINECS number is 244-082-8. It belongs to the product categories of Intermediate of rerapamil hcl; Aromaticss. This chemical's molecular formula is C13H17NO2 and molecular weight is 219.28. What's more, its systematic name is 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile.

Physical properties of 3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 40.11; (6)ACD/BCF (pH 7.4): 40.11; (7)ACD/KOC (pH 5.5): 488.91; (8)ACD/KOC (pH 7.4): 488.91; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 62.93 cm3; (15)Molar Volume: 214.2 cm3; (16)Polarizability: 24.94×10-24 cm3; (17)Surface Tension: 34.9 dyne/cm; (18)Density: 1.023 g/cm3; (19)Flash Point: 114.5 °C; (20)Enthalpy of Vaporization: 56.96 kJ/mol; (21)Boiling Point: 327.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000204 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-bromo-propane and (3,4-dimethoxy-phenyl)-acetonitrile at the temperature of 45-60 °C. This reaction will need reagents 50 percent aq. NaOH, Bu4NHSO4 with the reaction time of 5 hours. The yield is about 81%.

3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile can be prepared by 2-bromo-propane and (3,4-dimethoxy-phenyl)-acetonitrile at the temperature of 45-60 °C

Uses of 3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile: it can be used to produce 2-(3,4-dimethoxy-phenyl)-2-isopropyl-penta-3,4-dienenitrile by heating. It will need reagents KOH, benzyltriethylammonium chloride and solvent toluene with the reaction time of 48 hours. The yield is about 51%.

3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile can be used to produce 2-(3,4-dimethoxy-phenyl)-2-isopropyl-penta-3,4-dienenitrile by heating

You can still convert the following datas into molecular structure:
(1)SMILES: N#CC(c1cc(OC)c(OC)cc1)C(C)C
(2)InChI: InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3
(3)InChIKey: NFXAXMOAVPLEBH-UHFFFAOYSA-N

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