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CAS No.: | 1520-20-3 |
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Name: | P-VINYLPHENYL ISOTHIOCYANATE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C9H7NS |
Molecular Weight: | 161.227 |
Synonyms: | Isothiocyanicacid, p-vinylphenyl ester (7CI,8CI);4-Vinylphenyl isothiocyanate;p-Isothiocyanatostyrene;p-Vinylphenyl isothiocyanate; |
Density: | 0.99 g/cm3 |
Boiling Point: | 275 °C at 760 mmHg |
Flash Point: | 122.2 °C |
PSA: | 44.45000 |
LogP: | 3.06390 |
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The Benzene, 1-ethenyl-4-isothiocyanato-, with the CAS registry number 1520-20-3, is also known as 1-Isothiocyanato-4-vinylbenzene. This chemical's molecular formula is C9H7NS and molecular weight is 161.22. What's more, its IUPAC name is 1-Ethenyl-4-isothiocyanatobenzene.
Physical properties about Benzene, 1-ethenyl-4-isothiocyanato- are: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)ACD/BCF (pH 5.5): 393.29; (6)ACD/BCF (pH 7.4): 393.29; (7)ACD/KOC (pH 5.5): 2505.54; (8)ACD/KOC (pH 7.4): 2505.54; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 51.66 cm3; (15)Molar Volume: 161.3 cm3; (16)Polarizability: 20.48×10-24 cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 122.2 °C; (20)Enthalpy of Vaporization: 49.28 kJ/mol; (21)Boiling Point: 275 °C at 760 mmHg; (22)Vapour Pressure: 0.00877 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N\c1ccc(cc1)\C=C
(2) InChI: InChI=1/C9H7NS/c1-2-8-3-5-9(6-4-8)10-7-11/h2-6H,1H2
(3) InChIKey: VLYLPZIBVLBOLH-UHFFFAOYAC