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| Name |
2,2-Spirobi(naphtho(1,8-de)-1,3-dithiin |
EINECS | N/A |
| CAS No. | 99643-42-2 | Density | 1.56 g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C21H12S4 | Boiling Point | 680.1 °C at 760 mmHg |
| Molecular Weight | 392.58 | Flash Point | 548.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
2,2-Spirobi(naphtho(1,8-de)-1,3-dithiin Specification
The 2,2-Spirobi(naphtho(1,8-de)-1,3-dithiin is an organic compound with the formula C21H12S4. With the CAS registry number 99643-42-2, the systematic name of this chemical is 2,2'-spirobi[naphtho[1,8-de][1,3]dithiine].
Physical properties about 2,2-Spirobi(naphtho(1,8-de)-1,3-dithiin are: (1)ACD/LogP: 7.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.33; (4)ACD/LogD (pH 7.4): 7.33; (5)ACD/BCF (pH 5.5): 217355.25; (6)ACD/BCF (pH 7.4): 217355.25; (7)ACD/KOC (pH 5.5): 230102.73; (8)ACD/KOC (pH 7.4): 230102.73; (9)Polar Surface Area: 101.2 Å2; (10)Index of Refraction: 1.924; (11)Molar Refractivity: 119.17 cm3; (12)Molar Volume: 251.3 cm3; (13)Polarizability: 47.24×10-24cm3; (14)Surface Tension: 88.3 dyne/cm; (15)Density: 1.56 g/cm3; (16)Flash Point: 548.4 °C; (17)Enthalpy of Vaporization: 96.2 kJ/mol; (18)Boiling Point: 680.1 °C at 760 mmHg; (19)Vapour Pressure: 1.39E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S1c6cccc5cccc(SC13Sc2c4c(ccc2)cccc4S3)c56
(2)InChI: InChI=1/C21H12S4/c1-5-13-6-2-10-16-19(13)15(9-1)22-21(23-16)24-17-11-3-7-14-8-4-12-18(25-21)20(14)17/h1-12H
(3)InChIKey: DFCDCJLVMMPUSC-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C21H12S4/c1-5-13-6-2-10-16-19(13)15(9-1)22-21(23-16)24-17-11-3-7-14-8-4-12-18(25-21)20(14)17/h1-12H
(5)Std. InChIKey: DFCDCJLVMMPUSC-UHFFFAOYSA-N
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