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Sodium O,O-bis(methylphenyl) dithiophosphate

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Name

Sodium O,O-bis(methylphenyl) dithiophosphate

EINECS 263-223-4
CAS No. 61792-48-1 Density N/A
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C14H14NaO2PS2 Boiling Point 396.7 °C at 760 mmHg
Molecular Weight 332.353291 Flash Point 193.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 61792-48-1 (sodium O,O-bis(methylphenyl) dithiophosphate) Hazard Symbols N/A
Synonyms

Phosphorodithioicacid, O,O-bis(methylphenyl) ester, sodium salt (9CI);Sodium O,O-bis(methylphenyl) dithiophosphate;

 

Sodium O,O-bis(methylphenyl) dithiophosphate Specification

The IUPAC name of Sodium O,O-bis(methylphenyl) dithiophosphate is sodium bis(2-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane. With the CAS registry number 61792-48-1, it is also named as Phosphorodithioic acid, O,O-bis(methylphenyl) ester, sodium salt (1:1). In addition, its molecular formula is C14H14NaO2PS2 and molecular weight is 332.353291.

The other characteristics of Sodium O,O-bis(methylphenyl) dithiophosphate can be summarized as: (1)EINECS: 263-223-4; (2)ACD/LogP: 5.08; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 2.22; (5)ACD/LogD (pH 7.4): 1.6; (6)ACD/BCF (pH 5.5): 5.86; (7)ACD/BCF (pH 7.4): 1.41; (8)ACD/KOC (pH 5.5): 18.94; (9)ACD/KOC (pH 7.4): 4.55; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 4; (13)Polar Surface Area: 99.16 Å2; (14)Flash Point: 193.7 °C; (15)Enthalpy of Vaporization: 62.18 kJ/mol; (16)Boiling Point: 396.7 °C at 760 mmHg; (17)Vapour Pressure: 3.84E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: [Na+].S=P([S-])(Oc1ccccc1C)Oc2ccccc2C
(2)InChI: InChI=1/C14H15O2PS2.Na/c1-11-7-3-5-9-13(11)15-17(18,19)16-14-10-6-4-8-12(14)2;/h3-10H,1-2H3,(H,18,19);/q;+1/p-1
(3)InChIKey: UVBFFTCXSYRBPU-REWHXWOFAM
(4)Std. InChI: InChI=1S/C14H15O2PS2.Na/c1-11-7-3-5-9-13(11)15-17(18,19)16-14-10-6-4-8-12(14)2;/h3-10H,1-2H3,(H,18,19);/q;+1/p-1
(5)Std. InChIKey: UVBFFTCXSYRBPU-UHFFFAOYSA-M

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