Name: 3-PYRIDYL ISOTHIOCYANATE
SKU: 17452-27-6

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Basic Information

Molecular Structure:
CAS No.:	17452-27-6
Name:	3-PYRIDYL ISOTHIOCYANATE
Article Data:	23

Formula:	C₆H₄N₂S
Molecular Weight:	136.177
Synonyms:	Isothiocyanicacid, 3-pyridyl ester (6CI,8CI);3-Isothiocyanatopyridine;Pyridine, 3-isothiocyanato-;Pyridin-3-yl isothiocyanate;3-isothiocyanatopyridine;3-Isothiocyanatopyridin;
Density:	1.14 g/cm³
Melting Point:	106.5-108 °C
Boiling Point:	253.8 °C at 760 mmHg
Flash Point:	107.3 °C
Hazard Symbols:	C; Xi
Risk Codes:	34
Safety:	26-36/37/39-45
PSA:	57.34000
LogP:	1.81590

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Specification

The Pyridine,3-isothiocyanato-, with the CAS registry number 17452-27-6, has the systematic name and IUPAC name of 3-isothiocyanatopyridine. It belongs to the following product categories: Heterocyclic Compounds; C6; Heterocyclic Building Blocks; Pyridines. And the molecular formula of the chemical is C₆H₄N₂S.

The characteristics of Pyridine,3-isothiocyanato- are as followings: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 12.52; (6)ACD/BCF (pH 7.4): 12.53; (7)ACD/KOC (pH 5.5): 212.4; (8)ACD/KOC (pH 7.4): 212.56; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.34 Å²; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 41.07 cm³; (15)Molar Volume: 118.4 cm³; (16)Polarizability: 16.28×10^-24cm³; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.14 g/cm³; (19)Flash Point: 107.3 °C; (20)Enthalpy of Vaporization: 47.14 kJ/mol; (21)Boiling Point: 253.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0286 mmHg at 25°C.

Uses of Pyridine,3-isothiocyanato-: It can react with diazomethane to produce pyridin-3-yl-[1,2,3]thiadiazol-5-yl-amine. This reaction will need menstruum diethyl ether. The reaction time is 24 hours with ambient temperature, and the yield is about 45.7%.

You should be cautious while dealing with this chemical. It may cause burns. 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; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C=N\c1cccnc1
(2)InChI: InChI=1/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H
(3)InChIKey: VMSZFBSYWXMXRF-UHFFFAOYAV