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28117-80-8

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Basic Information
CAS No.: 28117-80-8
Name: ZZ-1
Article Data: 3
Molecular Structure:
Molecular Structure of 28117-80-8 (ZZ-1)
Formula: C14H19NO
Molecular Weight: 217.3068
Synonyms: ZZ-1;1-Propanone, 1-(4-methylphenyl)-2-(1-pyrrolidinyl)-;3',4'-Methylenedioxy-α-pyrrolidinopropiophenone, MDPPP, 3,4-MD-α-PPP
Density: 1.046 g/cm3
Boiling Point: 332.6 °C at 760 mmHg
Flash Point: 119.2 °C
PSA: 20.31000
LogP: 2.59990
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Specification

The CAS registry number of 2-(Pyrrolidin-1-yl)-1-p-tolylpropan-1-one is 28117-80-8. This chemical is also known as 4'-Methyl-α-pyrrolidinopropiophenone and 1-(4-Methylphenyl)-2-(pyrrolidin-1-yl)propan-1-one. Its molecular formula is C14H19NO and molecular weight is 217.3068. Its systematic name is called 1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one.

Physical properties about this chemical are: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.48; (4)ACD/LogD (pH 7.4):2.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 16.02; (7)ACD/KOC (pH 5.5): 2.91; (8)ACD/KOC (pH 7.4): 142.48; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 65.66 cm3; (14)Molar Volume: 207.5 cm3; (15)Surface Tension: 40 dyne/cm; (16)Density: 1.046 g/cm3; (17)Enthalpy of Vaporization: 57.54 kJ/mol; (18)Vapour Pressure: 0.000145 mmHg at 25°C; (19)Boiling Point: 332.6 °C at 760 mmHg;(20)Flash Point: 119.2 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1)C)C(N2CCCC2)C
(2)InChI: InChI=1/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3
(3)InChIKey: APSJUNFBAXIXLK-UHFFFAOYAN