CAS No.1227-49-2,3,3'-DICARBOXYLIC ACID DIPHENYL DISULFIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1227-49-2
Name:	3,3'-DICARBOXYLIC ACID DIPHENYL DISULFIDE
Article Data:	10

Formula:	C₁₄H₁₀O₄S₂
Molecular Weight:	306.363
Synonyms:	Benzoicacid, 3,3'-dithiodi- (6CI,7CI,8CI);3,3'-Dithiodibenzoic acid;NSC 113997;3,3'-disulfanediyldibenzoic acid;benzoic acid, 3,3'-dithiobis-;
Density:	1.53 g/cm³
Melting Point:	253-258°C
Boiling Point:	537.9 °C at 760 mmHg
Flash Point:	279.1 °C
Appearance:	Yellow Crystalline Powder
PSA:	125.20000
LogP:	3.88240

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Specification

The Benzoicacid, 3,3'-dithiobis-, with the CAS registry number 1227-49-2, has the systematic name of 3,3'-disulfanediyldibenzoic acid. It is a kind of yellow crystalline powder, and belongs to the product category of Sulfur & Selenium Compounds. The molecular formula of the chemical is C₁₄H₁₀O₄S₂.

The characteristics of Benzoicacid, 3,3'-dithiobis- are as followings: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.13; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 103.2 Å²; (12)Index of Refraction: 1.735; (13)Molar Refractivity: 80.04 cm³; (14)Molar Volume: 199.3 cm³; (15)Polarizability: 31.73×10^-24cm³; (16)Surface Tension: 83.8 dyne/cm; (17)Density: 1.53 g/cm³; (18)Flash Point: 279.1 °C; (19)Enthalpy of Vaporization: 85.77 kJ/mol; (20)Boiling Point: 537.9 °C at 760 mmHg; (21)Vapour Pressure: 2.12E-12 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c2cc(SSc1cc(ccc1)C(=O)O)ccc2
(2)InChI: InChI=1/C14H10O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
(3)InChIKey: GFUOAUHUTVPUIJ-UHFFFAOYAH