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

Name
1-[(4-ISOTHIOCYANATOPHENYL)SULFONYL]PIPERIDINE
EINECS
CAS No. 7356-55-0
Article Data2
CAS DataBase
Density 1.32 g/cm³
Solubility
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
Safety 26-36/37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xi
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]-;
PSA 90.21000
LogP 3.61420

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,

Product Name

1-[(4-ISOTHIOCYANATOPHENYL)SULFONYL]PIPERIDINE

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

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