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Basic Information
CAS No.: 101670-78-4
Name: (5-phenylmethoxy-1H-indol-3-yl)-(4-piperidyl)methanone
Molecular Structure:
Molecular Structure of 101670-78-4 ((5-phenylmethoxy-1H-indol-3-yl)-(4-piperidyl)methanone)
Formula: C21H22 N2 O2
Molecular Weight: 333.44
Synonyms: (5-phenylmethoxy-1H-indol-3-yl)-(4-piperidyl)methanone
Density: 1.208g/cm3
Boiling Point: 556.7°Cat760mmHg
Flash Point: 290.5°C
Safety: A poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
PSA: 54.12000
LogP: 4.25800
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Chemistry

Molecule structure of 5-Benzyloxy-3-isonipecotoylindole (CAS NO.101670-78-4):

IUPAC Name: (5-Phenylmethoxy-1H-indol-3-yl)-piperidin-4-ylmethanone 
Molecular Weight: 334.41158 g/mol
Molecular Formula: C21H22N2O2 
Density: 1.208 g/cm3 
Boiling Point: 556.7 °C at 760 mmHg 
Flash Point: 290.5 °C
Index of Refraction: 1.638
Molar Refractivity: 99.49 cm3
Molar Volume: 276.6 cm3
Polarizability: 39.44×10-24 cm3
Surface Tension: 52.5 dyne/cm 
Enthalpy of Vaporization: 83.83 kJ/mol
Vapour Pressure: 1.98E-12 mmHg at 25 °C
XLogP3-AA: 3.2
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Tautomer Count: 5
Exact Mass: 334.168128
MonoIsotopic Mass: 334.168128
Topological Polar Surface Area: 54.1
Heavy Atom Count: 25
Complexity: 443
Canonical SMILES: C1CNCCC1C(=O)C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C21H22N2O2/c24-21(16-8-10-22-11-9-16)19-13-23-20-7-6-17(12-18(19)20)25-14-15-4-2-1-3-5-15/h1-7,12-13,16,22-23H,8-11,14H2
InChIKey: IMVYEAYZQOEKCO-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ivn-mus LD50:28 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#12396 .

Safety Profile

A poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

 5-Benzyloxy-3-isonipecotoylindole (CAS NO.101670-78-4) is also named as Indole, 5-benzyloxy-3-isonipecotoyl- ; Ketone, 5-benzyloxy-3-indolyl 4-piperidyl . 5-Benzyloxy-3-isonipecotoylindole (CAS NO.101670-78-4) is highly toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep 5-Benzyloxy-3-isonipecotoylindole (CAS NO.101670-78-4) separate from raw materials of food.