-
Name
METHYL PARATHION-D6
- EINECS
- CAS No. 96740-32-8
- Density 1.443 g/cm3
- Solubility
- Melting Point
- Formula C8H4D6NO5PS
- Boiling Point 334.706 °C at 760 mmHg
- Molecular Weight 269.163
- Flash Point 156.225 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms PARATHION-METHYL D6;METHYL PARATHION-D6;METHYL PARATHION-D6 (DIMETHYL-D6);parathion-methyl d6 (dimethyl d6)
- PSA 115.41000
- LogP 3.66470
Phosphorothioic acid,O,O-di(methyl-d3) O-(4-nitrophenyl) ester (9CI) Specification
The systematic name of Phosphorothioic acid,O,O-di(methyl-d3) O-(4-nitrophenyl) ester (9CI) is O,O-Bis[(2H3)methyl] O-(4-nitrophenyl) phosphorothioate. With the CAS registry number 96740-32-8, it is also named as Methyl Parathion-d6 (dimethyl-d6). The formula is C8H4D6NO5PS and molecular weight is 269.24.
The other characteristics of Phosphorothioic acid,O,O-di(methyl-d3) O-(4-nitrophenyl) ester (9CI) can be summarized as: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.821; (4)ACD/LogD (pH 7.4): 2.821; (5)ACD/BCF (pH 5.5): 82.051; (6)ACD/BCF (pH 7.4): 82.051; (7)ACD/KOC (pH 5.5): 816.041; (8)ACD/KOC (pH 7.4): 816.041; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 115.41 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 61.734 cm3; (15)Molar Volume: 186.524 cm3; (16)Polarizability: 24.473×10-24 cm3; (17)Surface Tension: 56.832 dyne/cm; (18)Density: 1.443 g/cm3; (19)Flash Point: 156.225 °C; (20)Enthalpy of Vaporization: 55.479 kJ/mol; (21)Boiling Point: 334.706 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:[2H]C([2H])([2H])OP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC([2H])([2H])[2H]
2. InChI:InChI=1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3/i1D3,2D3
3. InChIKey:RLBIQVVOMOPOHC-WFGJKAKNEJ
4. Std. InChI:InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3/i1D3,2D3
5. Std. InChIKey:RLBIQVVOMOPOHC-WFGJKAKNSA-N
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