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27969-73-9

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Basic Information
CAS No.: 27969-73-9
Name: 1-(3-Nitrophenyl)piperidine
Article Data: 13
Molecular Structure:
Molecular Structure of 27969-73-9 (1-(3-Nitrophenyl)piperidine)
Formula: C11H14N2O2
Molecular Weight: 206.244
Synonyms: Piperidine,1-(m-nitrophenyl)- (8CI);1-(3-Nitrophenyl)piperidine;1-(m-Nitrophenyl)piperidine;3-Nitro-1-piperidinobenzene;
Density: 1.188
Boiling Point: 344.792 °C at 760 mmHg
Flash Point: 162.325 °C
PSA: 49.06000
LogP: 3.17330
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Specification

The 1-(3-Nitrophenyl)piperidine, with the cas registry number 27969-73-9, is also called 3-nitro-1-piperidinobenzene. And its molecular fomula is C11H14N2O2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 221; (6)ACD/BCF (pH 7.4): 222; (7)ACD/KOC (pH 5.5): 1656; (8)ACD/KOC (pH 7.4): 1664; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.06 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 57.615 cm3; (15)Molar Volume: 173.543 cm3; (16)Polarizability: 22.84×10-24cm3; (17)Surface Tension: 48.449 dyne/cm; (18)Density: 1.188 g/cm3; (19)Flash Point: 162.325 °C; (20)Enthalpy of Vaporization: 58.879 kJ/mol; (21)Boiling Point: 344.792 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=N(=O)c1cc(ccc1)N2CCCCC2
(2)InChI: InChI=1/C11H14N2O2/c14-13(15)11-6-4-5-10(9-11)12-7-2-1-3-8-12/h4-6,9H,1-3,7-8H2
(3)InChIKey: RFXXAZWSYHLLOC-UHFFFAOYAT