2-phenylethyl nicotinate

The 3-Pyridinecarboxylicacid, 2-phenylethyl ester, with the CAS registry number 71653-43-5, is also known as Nicotinic acid, 2-phenylethyl ester. Its EINECS registry number is 275-772-7. This chemical's molecular formula is C₁₄H₁₃NO₂ and molecular weight is 227.2585. What's more, its systematic name is called 2-Phenylethyl pyridine-3-carboxylate.

Physical properties about this chemical are: (1)ACD/LogP: 2.91; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 94.58; (6)ACD/BCF (pH 7.4): 94.98; (7)ACD/KOC (pH 5.5): 902.3; (8)ACD/KOC (pH 7.4): 906.17; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 39.19 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 65.23 cm³; (15)Molar Volume: 197.7 cm³; (16)Polarizability: 25.86×10^-24 cm³; (17)Surface Tension: 47.1 dyne/cm; (18)Density: 1.149 g/cm³; (19)Flash Point: 173.7 °C; (20)Enthalpy of Vaporization: 60.97 kJ/mol; (21)Boiling Point: 363.6 °C at 760 mmHg; (22)Vapour Pressure: 1.78E-05 mmHg at 25 °C.

Preparation of 3-Pyridinecarboxylicacid, 2-phenylethyl ester: this chemical can be prepared by Nicotinic acid anhydride and 2-Phenyl-ethanol.

This reaction needs reagent Pyridine. The yield is 96 %.

Uses of 3-Pyridinecarboxylicacid, 2-phenylethyl ester: it is used to produce other chemicals. For example, it is used to produce C₁₅H₁₆NO₂(1+)*I(1-).

This reaction will occur at ambient temperature for 1 day. The yield is 95 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCc1ccccc1)c2cccnc2
(2) InChI: InChI=1/C14H13NO2/c16-14(13-7-4-9-15-11-13)17-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2
(3) InChIKey: BSTITMHKRRGVPH-UHFFFAOYAU