3-CYANOPROPIONIC ACID METHYL ESTER

The CAS registry number of Propanoic acid,3-cyano-, methyl ester is 4107-62-4. This chemical is also named as 3-Cyanopropionic acid, methyl ester. In addition, its molecular formula is C₅H₇NO₂ and molecular weight is 113.11. Its systematic name and IUPAC name are the same which is called methyl 3-cyanopropanoate.

Physical properties about Propanoic acid,3-cyano-, methyl ester are: (1)ACD/LogP: -0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.05; (8)ACD/KOC (pH 7.4): 19.05; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.412; (13)Molar Refractivity: 26.9 cm³; (14)Molar Volume: 107.9 cm³; (15)Surface Tension: 35.8 dyne/cm; (16)Density: 1.047 g/cm³; (17)Flash Point: 87.5 °C; (18)Enthalpy of Vaporization: 44.6 kJ/mol; (19)Boiling Point: 209.7 °C at 760 mmHg; (20)Vapour Pressure: 0.2 mmHg at 25°C.

Preparation: this chemical can be prepared by acrylic acid methyl ester and tert-butyl isocyanide. This reaction will need reagent AlCl₃ and solvent CH₂Cl₂. The reaction time is 7 hours at ambient temperature. The yield is about 56 %.

Uses of Propanoic acid,3-cyano-, methyl ester: it can be used to produce 4-oxo-4-pyrrolidin-1-yl-butyronitrile at temperature of 35 °C. It will need solvent acetonitrile with reaction time of 3 days. The yield is about 100 %.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing. Finally, you must avoid exposure - obtain special instructions before use.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCC(=O)OC
(2)InChI: InChI=1/C5H7NO2/c1-8-5(7)3-2-4-6/h2-3H2,1H3
(3)InChIKey: BPSKURPOKFSLHJ-UHFFFAOYAP