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CAS No.: | 63930-17-6 |
---|---|
Name: | BIS(3-FLUOROPHENYL)DISULFIDE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C12H8F2S2 |
Molecular Weight: | 254.324 |
Synonyms: | Bis(3-fluorophenyl)disulfide;3,3'-Difluorodiphenyl disulfide; |
Density: | 1.35 g/cm3 |
Boiling Point: | 311 °C at 760 mmHg |
Flash Point: | 141.9 °C |
Appearance: | yellow or colorless liquid |
Hazard Symbols: | R22:Harmful if swallowed.; |
Risk Codes: | 22 |
Safety: | 23-36/37 |
PSA: | 50.60000 |
LogP: | 4.76420 |
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The IUPAC name of 3,3'-Difluorodiphenyl disulfide is 1-fluoro-3-[(3-fluorophenyl)disulfanyl]benzene. With the CAS registry number 63930-17-6, it is also named as Bis(3-fluorophenyl)disulfide. It is yellow or colorless liquid, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C12H8F2S2 and molecular weight is 254.32.
The other characteristics of 3,3'-Difluorodiphenyl disulfide can be summarized as: (1)ACD/LogP: 4.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.49; (4)ACD/LogD (pH 7.4): 4.49; (5)ACD/BCF (pH 5.5): 1509.82; (6)ACD/BCF (pH 7.4): 1509.82; (7)ACD/KOC (pH 5.5): 6562.56; (8)ACD/KOC (pH 7.4): 6562.56; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.6 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 67.71 cm3; (15)Molar Volume: 188 cm3; (16)Polarizability: 26.84×10-24cm3; (17)Surface Tension: 48.7 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 141.9 °C; (20)Enthalpy of Vaporization: 52.99 kJ/mol; (21)Boiling Point: 311 °C at 760 mmHg; (22)Vapour Pressure: 0.00106 mmHg at 25 °C.
Preparation of 3,3'-Difluorodiphenyl disulfide: this chemical can be prepared by m-fluorobenzenethiol.
This reaction needs sodium perborate, methanol and H2O at ambient temperature for 2 hours. The yield is 96 %.
When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. Please do not breathe vapour. And you should wear suitable protective clothing and gloves.
People can use the following data to convert to the molecule structure.
(1)SMILES: Fc2cccc(SSc1cccc(F)c1)c2
(2)InChI: InChI=1/C12H8F2S2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8H
(3)InChIKey: LFVFHTBHAIVNJQ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C12H8F2S2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8H
(5)Std. InChIKey: LFVFHTBHAIVNJQ-UHFFFAOYSA-N