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CAS No.: | 103049-97-4 |
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Name: | 2,3-BIS(N-OCTYLTHIO)-1,4-NAPHTHALENEDIONE |
Molecular Structure: | |
Formula: | C26H38O2S2 |
Molecular Weight: | 446.719 |
Synonyms: | 1,4-Naphthoquinone,2,3-bis(octylthio)- (6CI);2,3-Bis(octylsulfanyl)naphthalene-1,4-dione;2,3-Bis(n-octylthio)-1,4-naphthalenedione; |
Density: | 1.08 g/cm3 |
Melting Point: | 58 °C |
Boiling Point: | 541.5 °C at 760 mmHg |
Flash Point: | 209.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 84.74000 |
LogP: | 8.46460 |
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The 1,4-Naphthalenedione,2,3-bis(octylthio)-, with the CAS registry number 103049-97-4, is also known as 2,3-Bis(n-octylthio)-1,4-naphthalenedione. This chemical's molecular formula is C26H38O2S2 and molecular weight is 446.71. What's more, its systematic name is 2,3-bis(octylsulfanyl)naphthalene-1,4-dione.
Physical properties of 1,4-Naphthalenedione,2,3-bis(octylthio)- are: (1)ACD/LogP: 9.56; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.56; (4)ACD/LogD (pH 7.4): 9.56; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 16; (8)Polar Surface Area: 84.74 Å2; (9)Index of Refraction: 1.559; (10)Molar Refractivity: 133.03 cm3; (11)Molar Volume: 411.7 cm3; (12)Polarizability: 52.73×10-24cm3; (13)Surface Tension: 45.4 dyne/cm; (14)Density: 1.08 g/cm3; (15)Flash Point: 209.6 °C; (16)Enthalpy of Vaporization: 81.94 kJ/mol; (17)Boiling Point: 541.5 °C at 760 mmHg; (18)Vapour Pressure: 8.63E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1ccccc1C(=O)C(/SCCCCCCCC)=C2/SCCCCCCCC
(2)InChI: InChI=1S/C26H38O2S2/c1-3-5-7-9-11-15-19-29-25-23(27)21-17-13-14-18-22(21)24(28)26(25)30-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
(3)InChIKey: NHKODPLUMGYRPO-UHFFFAOYSA-N