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Piperidine,1-[(4-isothiocyanatophenyl)sulfonyl]-

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Name

Piperidine,1-[(4-isothiocyanatophenyl)sulfonyl]-

EINECS N/A
CAS No. 7356-55-0 Density 1.32 g/cm3
PSA 90.21000 LogP 3.61420
Solubility N/A Melting Point 126 °C
Formula C12H14N2O2S2 Boiling Point 444.6 °C at 760 mmHg
Molecular Weight 282.387 Flash Point 222.7 °C
Transport Information UN 2811 Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 7356-55-0 (1-[(4-ISOTHIOCYANATOPHENYL)SULFONYL]PIPERIDINE) Hazard Symbols IrritantXi
Synonyms

Isothiocyanicacid, p-(piperidinosulfonyl)phenyl ester (6CI);1-[(4-Isothiocyanatophenyl)sulfonyl]piperidine;4-(Piperid-1-ylsulfonyl)phenylisothiocyanate;NSC 665316;NSC 68337;1-[(4-isothiocyanatophenyl)sulfonyl]piperidine;piperidine, 1-[(4-isothiocyanatophenyl)sulfonyl]-;

Article Data 2

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

The Piperidine,1-[(4-isothiocyanatophenyl)sulfonyl]-, with the CAS registry number 7356-55-0, has the systematic name of 1-[(4-isothiocyanatophenyl)sulfonyl]piperidine. It belongs to the following product categories: Phenyls & Phenyl-Het; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C12H14N2O2S2.

The characteristics of Piperidine,1-[(4-isothiocyanatophenyl)sulfonyl]- are as followings: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.84; (5)ACD/BCF (pH 5.5): 484.89; (6)ACD/BCF (pH 7.4): 484.89; (7)ACD/KOC (pH 5.5): 2910.62; (8)ACD/KOC (pH 7.4): 2910.62; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 90.21 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 76.83 cm3; (15)Molar Volume: 213.2 cm3; (16)Polarizability: 30.46×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 222.7 °C; (20)Enthalpy of Vaporization: 70.24 kJ/mol; (21)Boiling Point: 444.6 °C at 760 mmHg; (22)Vapour Pressure: 4.22E-08 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccc(\N=C=S)cc1)N2CCCCC2
(2)InChI: InChI=1/C12H14N2O2S2/c15-18(16,14-8-2-1-3-9-14)12-6-4-11(5-7-12)13-10-17/h4-7H,1-3,8-9H2
(3)InChIKey: PMPSZAXEUCIVDC-UHFFFAOYAR

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00951,

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