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690632-16-7

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Basic Information
CAS No.: 690632-16-7
Name: TERT-BUTYL 3-(4-NITROPHENOXY)TETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE
Molecular Structure:
Molecular Structure of 690632-16-7 (TERT-BUTYL 3-(4-NITROPHENOXY)TETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE)
Formula: C16H22N2O5
Molecular Weight: 322.361
Synonyms: 3-(4-Nitrophenoxy)piperidine-1-carboxylicacid tert-butyl ester;
Density: 1.211 g/cm3
Boiling Point: 453.7 °C at 760 mmHg
Flash Point: 228.2 °C
Hazard Symbols: Xi
PSA: 84.59000
LogP: 3.83420
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Specification

This chemical is called 1-Piperidinecarboxylic acid, 3-(4-nitrophenoxy)-, 1,1-dimethylethyl ester, and its systematic name is tert-butyl 3-(4-nitrophenoxy)piperidine-1-carboxylate. With the molecular formula of C16H22N2O5, its molecular weight is 322.36. The CAS registry number of this chemical is 690632-16-7.

Other characteristics of the 1-Piperidinecarboxylic acid, 3-(4-nitrophenoxy)-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 125.6; (6)ACD/BCF (pH 7.4): 125.6; (7)ACD/KOC (pH 5.5): 1106.82; (8)ACD/KOC (pH 7.4): 1106.82; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 84.59 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 84.28 cm3; (15)Molar Volume: 266 cm3; (16)Polarizability: 33.41×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.211 g/cm3; (19)Flash Point: 228.2 °C; (20)Enthalpy of Vaporization: 71.31 kJ/mol; (21)Boiling Point: 453.7 °C at 760 mmHg; (22)Vapour Pressure: 2.03E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: [O-][N+](=O)c2ccc(OC1CCCN(C(=O)OC(C)(C)C)C1)cc2
2.InChI: InChI=1/C16H22N2O5/c1-16(2,3)23-15(19)17-10-4-5-14(11-17)22-13-8-6-12(7-9-13)18(20)21/h6-9,14H,4-5,10-11H2,1-3H3
3.InChIKey: XPOFZYJUWZHERT-UHFFFAOYAM