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| CAS No.: | 94-39-3 |
|---|---|
| Name: | 1-PHENYL-3-(PYRROLIDIN-1-YL)PROPAN-1-ONE |
| Molecular Structure: | |
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| Formula: | C13H17NO |
| Molecular Weight: | 203.284 |
| 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; |
| Density: | 1.051 g/cm3 |
| Boiling Point: | 328.6 °C at 760 mmHg |
| Flash Point: | 122.2 °C |
| PSA: | 20.31000 |
| LogP: | 2.29310 |
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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