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CAS No.: | 7356-55-0 |
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Name: | 1-[(4-ISOTHIOCYANATOPHENYL)SULFONYL]PIPERIDINE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C12H14N2O2S2 |
Molecular Weight: | 282.387 |
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]-; |
Density: | 1.32 g/cm3 |
Melting Point: | 126 °C |
Boiling Point: | 444.6 °C at 760 mmHg |
Flash Point: | 222.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
Transport Information: | UN 2811 |
PSA: | 90.21000 |
LogP: | 3.61420 |
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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, |