Ethyl 1-cyanocyclopentanecarboxylate

The Ethyl 1-cyanocyclopentanecarboxylate, with the CAS registry number 28247-14-5, is also known as Cyclopentanecarboxylic acid, 1-cyano-, ethyl ester. This chemical's molecular formula is C₉H₁₃NO₂ and molecular weight is 167.09. What's more, its IUPAC name is called Ethyl 1-cyanocyclopentane-1-carboxylate.

Physical properties about Ethyl 1-cyanocyclopentanecarboxylate 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): 4.46; (6)ACD/BCF (pH 7.4): 4.46; (7)ACD/KOC (pH 5.5): 101.45; (8)ACD/KOC (pH 7.4): 101.45; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 43.47 cm³; (15)Molar Volume: 156.4 cm³; (16)Surface Tension: 39.4 dyne/cm; (17)Density: 1.06 g/cm³; (18)Flash Point: 117.2 °C; (19)Enthalpy of Vaporization: 50.01 kJ/mol; (20)Boiling Point: 262.3 °C at 760 mmHg; (21)Vapour Pressure: 0.011 mmHg at 25 °C.

Preparation of Ethyl 1-cyanocyclopentanecarboxylate: this chemical can be prepared by Cyanoacetic acid ethyl ester with 1,4-Dibromo-butane. This reaction needs reagent Cs₂CO₃ and solvent dimethylformamide at temperature of 0 - 25 °C. The yield is 82 %.

Uses of Ethyl 1-cyanocyclopentanecarboxylate: it is used to produce other chemicals. For example, it can produce 1-Aminomethyl-1-hydroxymethylcyclopentan. The reaction occurs with reagent LiAlH₄, solvent diethyl ether and other condition of heating.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CC1(CCCC1)C(=O)OCC
(2) InChI: InChI=1S/C9H13NO2/c1-2-12-8(11)9(7-10)5-3-4-6-9/h2-6H2,1H3
(3) InChIKey: VPWIERPHIAKPOH-UHFFFAOYSA-N