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| CAS No.: | 834-66-2 |
|---|---|
| Name: | 1-(4-BROMOPHENYLSULFONYL)PIPERIDINE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C11H14BrNO2S |
| Molecular Weight: | 304.208 |
| Synonyms: | Piperidine,1-[(p-bromophenyl)sulfonyl]- (7CI,8CI);1-[(4-Bromophenyl)sulfonyl]piperidine;1-[(p-Bromophenyl)sulfonyl]piperidine;N-(4-Bromobenzenesulfonyl)piperidine;NSC 14845;1-[(4-bromophenyl)sulfonyl]piperidine;1-(p-Bromobenzenesulfonyl)piperidine;piperidine, 1-[(4-bromophenyl)sulfonyl]-; |
| Density: | 1.513 g/cm3 |
| Melting Point: | 91-93 |
| Boiling Point: | 396.9 °C at 760 mmHg |
| Flash Point: | 193.8 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 45.76000 |
| LogP: | 3.64240 |
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- Total:28 Page 1 of 1 1
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Specification
The Piperidine,1-[(4-bromophenyl)sulfonyl]-, with the CAS registry number 834-66-2, has the systematic name of 1-[(4-bromophenyl)sulfonyl]piperidine. It belongs to the following product categories: Blocks; Bromides; Heterocycles; Sulfonamides. And the molecular formula of the chemical is C11H14BrNO2S.
The characteristics of Piperidine,1-[(4-bromophenyl)sulfonyl]- are as followings: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.39; (5)ACD/BCF (pH 5.5): 220.84; (6)ACD/BCF (pH 7.4): 220.84; (7)ACD/KOC (pH 5.5): 1657.67; (8)ACD/KOC (pH 7.4): 1657.67; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.76 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 68.28 cm3; (15)Molar Volume: 200.9 cm3; (16)Polarizability: 27.06×10-24cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.513 g/cm3; (19)Flash Point: 193.8 °C; (20)Enthalpy of Vaporization: 64.72 kJ/mol; (21)Boiling Point: 396.9 °C at 760 mmHg; (22)Vapour Pressure: 1.65E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccc(Br)cc1)N2CCCCC2
(2)InChI: InChI=1/C11H14BrNO2S/c12-10-4-6-11(7-5-10)16(14,15)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2
(3)InChIKey: AVWJTUSLSQWCFK-UHFFFAOYAC
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 1gm/kg (1000mg/kg) | Journal of Medicinal Chemistry. Vol. 8, Pg. 548, 1965. | |
| rat | LD | intraperitoneal | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 21, 1953. |