Piperidine,1-[(4-bromophenyl)sulfonyl]- supplier

Name
1-(4-BROMOPHENYLSULFONYL)PIPERIDINE
EINECS
CAS No. 834-66-2
Article Data8
CAS DataBase
Density 1.513 g/cm³
Solubility
Melting Point 91-93
Formula C₁₁H₁₄BrNO₂S
Boiling Point 396.9 °C at 760 mmHg
Molecular Weight 304.208
Flash Point 193.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
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]-;
PSA 45.76000
LogP 3.64240

Piperidine,1-[(4-bromophenyl)sulfonyl]- 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.

Product Name

1-(4-BROMOPHENYLSULFONYL)PIPERIDINE

Piperidine,1-[(4-bromophenyl)sulfonyl]- Specification

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