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61792-48-1

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Basic Information
CAS No.: 61792-48-1
Name: sodium O,O-bis(methylphenyl) dithiophosphate
Molecular Structure:
Molecular Structure of 61792-48-1 (sodium O,O-bis(methylphenyl) dithiophosphate)
Formula: C14H14NaO2PS2
Molecular Weight: 332.353291
Synonyms: Phosphorodithioicacid, O,O-bis(methylphenyl) ester, sodium salt (9CI);Sodium O,O-bis(methylphenyl) dithiophosphate;
EINECS: 263-223-4
Boiling Point: 396.7 °C at 760 mmHg
Flash Point: 193.7 °C
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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