-
Name
1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-piperidone
- EINECS
- CAS No. 250718-94-6
- Density 1.247 g/cm3
- Solubility
- Melting Point
- Formula C13H15NO3
- Boiling Point 426.391 °C at 760 mmHg
- Molecular Weight 233.26
- Flash Point 211.674 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-piperidone;
- PSA 38.77000
- LogP 1.69210
1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-piperidone Specification
The systematic name of 1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-piperidone is 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperidin-4-one. With the CAS registry number 250718-94-6, it is also named as 4-Piperidinone,1-(2,3-dihydro-1,4-benzodioxin-6-yl)-. In addition, its molecular formula is C13H15NO3 and its molecular weight is 233.26.
The other characteristics of 1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-piperidone can be summarized as: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13; (7)ACD/KOC (pH 7.4): 28; (8)H bond acceptors: 4; (9)H bond donors: 0; (10)Freely Rotating Bonds: 1; (11)Polar Surface Area: 38.77 Å2; (12)Index of Refraction: 1.577; (13)Molar Refractivity: 61.973 cm3; (14)Molar Volume: 187.115 cm3; (15)Polarizability: 24.568×10-24cm3; (16)Surface Tension: 48.472 dyne/cm; (17)Density: 1.247 g/cm3; (18)Flash Point: 211.674 °C; (19)Enthalpy of Vaporization: 68.119 kJ/mol; (20)Boiling Point: 426.391 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C3CCN(c1ccc2OCCOc2c1)CC3
(2)InChI:InChI=1/C13H15NO3/c15-11-3-5-14(6-4-11)10-1-2-12-13(9-10)17-8-7-16-12/h1-2,9H,3-8H2
(3)InChIKey:YVVARDOVOUZQCJ-UHFFFAOYAY
(4)Std. InChI:InChI=1S/C13H15NO3/c15-11-3-5-14(6-4-11)10-1-2-12-13(9-10)17-8-7-16-12/h1-2,9H,3-8H2
(5)Std. InChIKey:YVVARDOVOUZQCJ-UHFFFAOYSA-N
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