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CAS No.: | 39264-02-3 |
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Name: | dibutyl 2,2'-dithiobisbenzoate |
Molecular Structure: | |
Formula: | C22H26O4S2 |
Molecular Weight: | 418.578 |
Synonyms: | Benzoic acid, 2,2'-dithiobis-, dibutyl ester; |
EINECS: | 254-389-9 |
Density: | 1.2 g/cm3 |
Boiling Point: | 513.7 °C at 760 mmHg |
Flash Point: | 244.9 °C |
PSA: | 103.20000 |
LogP: | 6.39980 |
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The Dibutyl 2, 2-dithiobisbenzoate, with the CAS registry number 39264-02-3, is also known as Benzoic acid, 2,2'-dithiobis-, dibutyl ester. Its EINECS registry number is 254-389-9. This chemical's molecular formula is C22H26O4S2 and molecular weight is 418.5694. What's more, its systematic name is Butyl 2-(2-butoxycarbonylphenyl)disulfanylbenzoate.
Physical properties about Dibutyl 2, 2-dithiobisbenzoate are: (1)ACD/LogP: 7.95; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.95; (4)ACD/LogD (pH 7.4): 7.95; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 13; (8)Polar Surface Area: 103.2 Å2; (9)Index of Refraction: 1.593; (10)Molar Refractivity: 117.5 cm3; (11)Molar Volume: 346.3 cm3; (12)Polarizability: 46.58×10-24 cm3; (13)Surface Tension: 52 dyne/cm; (14)Density: 1.2 g/cm3; (15)Flash Point: 244.9 °C; (16)Enthalpy of Vaporization: 78.52 kJ/mol; (17)Boiling Point: 513.7 °C at 760 mmHg; (18)Vapour Pressure: 1.15E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCCCOC(=O)c2ccccc2SSc1ccccc1C(=O)OCCCC
(2) InChI: InChI=1/C22H26O4S2/c1-3-5-15-25-21(23)17-11-7-9-13-19(17)27-28-20-14-10-8-12-18(20)22(24)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3
(3) InChIKey: DYLHXXARSCWPOJ-UHFFFAOYAN