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24722-90-5

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Basic Information
CAS No.: 24722-90-5
Name: 1-PYRENEISOTHIOCYANATE
Article Data: 3
Molecular Structure:
Molecular Structure of 24722-90-5 (1-PYRENEISOTHIOCYANATE)
Formula: C17H9NS
Molecular Weight: 259.331
Synonyms: Isothiocyanicacid, 1-pyrenyl ester (6CI,7CI,8CI);1-Pyrene isothiocyanate;
Density: 1.26 g/cm3
Boiling Point: 470.4 °C at 760 mmHg
Flash Point: 258.8 °C
PSA: 44.45000
LogP: 5.31830
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Specification

The Pyrene, 1-isothiocyanato-, with the CAS registry number 24722-90-5, is also known as 1-Pyreneisothiocyanate. This chemical's molecular formula is C17H9NS and molecular weight is 259.33. What's more, its systematic name is 1-Isothiocyanatopyrene.

Physical properties about Pyrene, 1-isothiocyanato- are: (1)ACD/LogP: 6.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.19; (4)ACD/LogD (pH 7.4): 6.19; (5)ACD/BCF (pH 5.5): 29921.91; (6)ACD/BCF (pH 7.4): 29921.91; (7)ACD/KOC (pH 5.5): 55654.17; (8)ACD/KOC (pH 7.4): 55654.17; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.718; (14)Molar Refractivity: 81.07 cm3; (15)Molar Volume: 205.6 cm3; (16)Polarizability: 32.14×10-24 cm3; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 258.8 °C; (20)Enthalpy of Vaporization: 70.5 kJ/mol; (21)Boiling Point: 470.4 °C at 760 mmHg; (22)Vapour Pressure: 1.43E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/c4ccc2ccc1cccc3c1c2c4cc3
(2) InChI: InChI=1/C17H9NS/c19-10-18-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9H
(3) InChIKey: LHEHDIOVQOOWSX-UHFFFAOYAP