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CAS No.: | 81542-16-7 |
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Name: | CYCLOHEPTYL ISOTHIOCYANATE |
Molecular Structure: | |
Formula: | C8H13NS |
Molecular Weight: | 155.264 |
Synonyms: | Cycloheptyl isothiocyanate; |
Density: | 1.06 g/cm3 |
Boiling Point: | 247.1 °C at 760 mmHg |
Flash Point: | 102.8 °C |
PSA: | 44.45000 |
LogP: | 2.81200 |
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The Cycloheptane,isothiocyanato-, with the CAS registry number 81542-16-7, is also known as Cycloheptyl isothiocyanate. This chemical's molecular formula is C8H13NS and molecular weight is 155.2605. What's more, both its IUPAC name and systematic name are the same which is called Isothiocyanatocycloheptane.
Physical properties about Cycloheptane,isothiocyanato- are: (1)ACD/LogP: 3.56; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.56; (4)ACD/LogD (pH 7.4): 3.56; (5)ACD/BCF (pH 5.5): 300.27; (6)ACD/BCF (pH 7.4): 300.27; (7)ACD/KOC (pH 5.5): 2065.43; (8)ACD/KOC (pH 7.4): 2065.43; (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: 1.56; (14)Molar Refractivity: 47.24 cm3; (15)Molar Volume: 146 cm3; (16)Surface Tension: 35.7 dyne/cm; (17)Density: 1.06 g/cm3; (18)Flash Point: 102.8 °C; (19)Enthalpy of Vaporization: 46.47 kJ/mol; (20)Boiling Point: 247.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0411 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/C1CCCCCC1
(2) InChI: InChI=1/C8H13NS/c10-7-9-8-5-3-1-2-4-6-8/h8H,1-6H2
(3) InChIKey: ZGNJAJWMDQTLQC-UHFFFAOYAW