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1-Propanone,1-phenyl-3-(1-pyrrolidinyl)-

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Name

1-Propanone,1-phenyl-3-(1-pyrrolidinyl)-

EINECS N/A
CAS No. 94-39-3 Density 1.051 g/cm3
PSA 20.31000 LogP 2.29310
Solubility N/A Melting Point N/A
Formula C13H17NO Boiling Point 328.6 °C at 760 mmHg
Molecular Weight 203.284 Flash Point 122.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 94-39-3 (1-PHENYL-3-(PYRROLIDIN-1-YL)PROPAN-1-ONE) Hazard Symbols N/A
Synonyms

Propiophenone,3-(1-pyrrolidinyl)- (6CI,7CI,8CI);1-phenyl-3-(pyrrolidin-1-yl)propan-1-one;1-Phenyl-3-(pyrrolidin-1-yl)propan-1-on;1-propanone, 1-phenyl-3-(1-pyrrolidinyl)-;3-(1-Pyrrolidiny)propiophenone hydrochloride;

Article Data 6

1-Propanone,1-phenyl-3-(1-pyrrolidinyl)- Specification

The 1-Propanone,1-phenyl-3-(1-pyrrolidinyl)-, with the CAS registry number 94-39-3, has the systematic name of 1-phenyl-3-(pyrrolidin-1-yl)propan-1-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C13H17NO.

The characteristics of 1-Propanone,1-phenyl-3-(1-pyrrolidinyl)- are as followings: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.63; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.78; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 60.93 cm3; (15)Molar Volume: 193.2 cm3; (16)Polarizability: 24.15×10-24cm3; (17)Surface Tension: 40 dyne/cm; (18)Density: 1.051 g/cm3; (19)Flash Point: 122.2 °C; (20)Enthalpy of Vaporization: 57.1 kJ/mol; (21)Boiling Point: 328.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000187 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccccc1)CCN2CCCC2
(2)InChI: InChI=1/C13H17NO/c15-13(12-6-2-1-3-7-12)8-11-14-9-4-5-10-14/h1-3,6-7H,4-5,8-11H2
(3)InChIKey: WRSWNYCNECGVNL-UHFFFAOYAX

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