Basic information
- Name:
Phosphorodithioic acid,O,O-bis(methylphenyl) ester
- Superlist Name:
- O,O-Ditolyl phosphorodithioate
- CAS No.:
27157-94-4
- Molecular Structure:
- Formula:
- C14H15O2PS2
- Molecular Weight:
- 310.37
- Deleted CAS:
- 51949-32-7,25155-14-0
- Synonyms:
- Phosphorodithioicacid, O,O-ditolyl ester (8CI);Cresyl aerofloat;O,O-Bis(2-methylphenyl) hydrogen phosphorodithioate;
- EINECS:
- 248-273-7
- Density:
- 1.272 g/cm3
- Boiling Point:
- 396.675 °C at 760 mmHg
- Flash Point:
- 193.703 °C
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Specification
The IUPAC name of Phosphorodithioic acid,O,O-bis(methylphenyl) ester is bis(2-methylphenoxy)-sulfanyl-sulfanylidene-λ5-phosphane. With the CAS registry number 27157-94-4, it is also named as Cresyl aerofloat. The product's other registry numbers are 25155-14-0; 51949-32-7. In addition, its molecular formula is C14H15O2PS2 and molecular weight is 310.3715.
The other characteristics of Phosphorodithioic acid,O,O-bis(methylphenyl) ester can be summarized as: (1)EINECS: 248-273-7; (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)Index of Refraction: 1.624; (14)Molar Refractivity: 86.22 cm3; (15)Molar Volume: 243.9 cm3; (16)Surface Tension: 52.5 dyne/cm; (17)Density: 1.272 g/cm3; (18)Flash Point: 193.7 °C; (19)Enthalpy of Vaporization: 62.18 kJ/mol; (20)Boiling Point: 396.7 °C at 760 mmHg; (21)Vapour Pressure: 3.84E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: S=P(Oc1ccccc1C)(Oc2ccccc2C)S
(2)InChI: InChI=1/C14H15O2PS2/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)
(3)InChIKey: DFVPPGZSXADRCW-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C14H15O2PS2/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)
(5)Std. InChIKey: DFVPPGZSXADRCW-UHFFFAOYSA-N