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CAS No.: | 5152-94-3 |
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Name: | 4,4'-DI-PHENYL-TETRATHIAFULVALENE |
Molecular Structure: | |
Formula: | C18H12S4 |
Molecular Weight: | 356.557 |
Synonyms: | DPTTF;D2,2'-Bi-1,3-dithiole,4,4'-diphenyl- (7CI,8CI);2,7-Diphenyl-1,4,5,8-tetrathiafulvalene;4,4'-Diphenyl-[2,2']bis[[1,3]dithiolylidene]; |
Density: | 1.431 g/cm3 |
Melting Point: | 204-206 °C(lit.) |
Boiling Point: | 462.9 °C at 760 mmHg |
Flash Point: | 272.388 °C |
PSA: | 101.20000 |
LogP: | 7.07020 |
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The 1,3-Dithiole,4-phenyl-2-(4-phenyl-1,3-dithiol-2-ylidene)-, with the CAS registry number 5152-94-3, is also known as 4,4'-Di-phenyl-tetrathiafulvalene. It belongs to the product categories of Electronic; Heterocyclic Compounds; Heterocyclic Building Blocks; Others; S-Containing. This chemical's molecular formula is C18H12S4 and molecular weight is 356.55. What's more, its systematic name is (2Z)-4-Phenyl-2-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-dithiole. The product should be sealed and stored in containers which is placed in cool, ventilated and dry places and it should be protected from strong oxidizers.
Physical properties of 1,3-Dithiole,4-phenyl-2-(4-phenyl-1,3-dithiol-2-ylidene)- are: (1)ACD/LogP: 5.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9; (4)ACD/LogD (pH 7.4): 9; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1074919; (8)ACD/KOC (pH 7.4): 1074919; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 101.2 Å2; (13)Index of Refraction: 1.795; (14)Molar Refractivity: 106.046 cm3; (15)Molar Volume: 249.213 cm3; (16)Polarizability: 42.04×10-24 cm3; (17)Surface Tension: 68.299 dyne/cm; (18)Density: 1.431 g/cm3; (19)Flash Point: 272.388 °C; (20)Enthalpy of Vaporization: 69.63 kJ/mol; (21)Boiling Point: 462.9 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: C=1SC(\SC=1c2ccccc2)=C3/S\C=C(/S3)c4ccccc4
(2)InChI: InChI=1S/C18H12S4/c1-3-7-13(8-4-1)15-11-19-17(21-15)18-20-12-16(22-18)14-9-5-2-6-10-14/h1-12H/b18-17-
(3)InChIKey: UXYULNILNJCKTO-ZCXUNETKSA-N