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36810-90-9

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Basic Information
CAS No.: 36810-90-9
Name: 3-PICOLYL ISOTHIOCYANATE HYDROBROMIDE
Article Data: 12
Molecular Structure:
Molecular Structure of 36810-90-9 (3-PICOLYL ISOTHIOCYANATE HYDROBROMIDE)
Formula: C7H6N2S
Molecular Weight: 150.204
Synonyms: 3-Picolylisothiocyanate;
EINECS: 253-225-3
Density: 1.11 g/cm3
Melting Point: 171-172°C
Boiling Point: 278.9 °C at 760 mmHg
Flash Point: 122.4 °C
PSA: 57.34000
LogP: 2.64250
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Specification

The Pyridine, 3-(isothiocyanatomethyl)-, with the CAS registry number 36810-90-9, is also known as 3-Pyridylmethyl isothiocyanate. Its EINECS registry number is 253-225-3. This chemical's molecular formula is C7H6N2S and molecular weight is 150.20. What's more, its IUPAC name is 3-(Isothiocyanatomethyl)pyridine.

Physical properties about Pyridine, 3-(isothiocyanatomethyl)- are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.52; (5)ACD/BCF (pH 5.5): 7.69; (6)ACD/BCF (pH 7.4): 8.44; (7)ACD/KOC (pH 5.5): 145.93; (8)ACD/KOC (pH 7.4): 160.22; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 57.34 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 45.68 cm3; (15)Molar Volume: 134.6 cm3; (16)Polarizability: 18.11×10-24 cm3; (17)Surface Tension: 39.7 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 122.4 °C; (20)Enthalpy of Vaporization: 49.67 kJ/mol; (21)Boiling Point: 278.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00704 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N\Cc1cccnc1
(2) InChI: InChI=1/C7H6N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4H,5H2
(3) InChIKey: BDSYDRBQHFQOQG-UHFFFAOYAG