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CAS No.: | 295360-83-7 |
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Name: | 1-(5-BROMO-2-METHOXYBENZENESULPHONYL)PIPERIDINE |
Molecular Structure: | |
Formula: | C12H16BrNO3S |
Molecular Weight: | 334.23 |
Synonyms: | 1-[(5-bromo-2-methoxyphenyl)sulfonyl]piperidine;1-[(5-Bromo-2-methoxyphenyl)sulfonyl]piperidine;piperidine, 1-[(5-bromo-2-methoxyphenyl)sulfonyl]-; |
Density: | 1.485 g/cm3 |
Melting Point: | 95-99 |
Boiling Point: | 448.9 °C at 760 mmHg |
Flash Point: | 225.3 °C |
Hazard Symbols: | Xi |
PSA: | 54.99000 |
LogP: | 3.65100 |
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The Piperidine,1-[(5-bromo-2-methoxyphenyl)sulfonyl]-, with the CAS registry number 295360-83-7, has the systematic name of 1-[(5-bromo-2-methoxyphenyl)sulfonyl]piperidine. It belongs to the following product categories: Blocks; Bromides; Heterocycles; Sulfonamides. And the molecular formula of the chemical is C12H16BrNO3S.
The characteristics of Piperidine,1-[(5-bromo-2-methoxyphenyl)sulfonyl]- are as followings: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 54.99 Å2; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 74.64 cm3; (9)Molar Volume: 224.9 cm3; (10)Polarizability: 29.59×10-24cm3; (11)Surface Tension: 47.3 dyne/cm; (12)Density: 1.485 g/cm3; (13)Flash Point: 225.3 °C; (14)Enthalpy of Vaporization: 70.75 kJ/mol; (15)Boiling Point: 448.9 °C at 760 mmHg; (16)Vapour Pressure: 2.98E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1cc(Br)ccc1OC)N2CCCCC2
(2)InChI: InChI=1/C12H16BrNO3S/c1-17-11-6-5-10(13)9-12(11)18(15,16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
(3)InChIKey: JEBKVIMEQBQNPT-UHFFFAOYAK