-
Name
methyl 2-{[bis(hexyloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate
- EINECS
- CAS No. 108682-55-9
- Article Data1
- CAS DataBase
- Density 1.141g/cm3
- Solubility
- Melting Point
- Formula C16H30F3O6P
- Boiling Point 407.6 °C at 760 mmHg
- Molecular Weight 406.38
- Flash Point 200.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
3,3,3-Trifluorolactic acid methyl ester dihexyl phosphate Specification
This chemical is called 3,3,3-Trifluorolactic acid methyl ester dihexyl phosphate, and its systematic name is methyl 2-{[bis(hexyloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate. With the molecular formula of C16H30F3O6P, its molecular weight is 406.374771. The CAS registry number of this chemical is 108682-55-9.
Other characteristics of the 3,3,3-Trifluorolactic acid methyl ester dihexyl phosphate can be summarised as followings:(1)ACD/LogP: 6.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.93; (4)ACD/LogD (pH 7.4): 6.93; (5)ACD/BCF (pH 5.5): 108872.38; (6)ACD/BCF (pH 7.4): 108872.38; (7)ACD/KOC (pH 5.5): 140282.7; (8)ACD/KOC (pH 7.4): 140282.7; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 80.87 Å2; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 90.47 cm3; (15)Molar Volume: 356.1 cm3; (16)Polarizability: 35.86×10-24cm3; (17)Surface Tension: 31.7 dyne/cm; (18)Density: 1.141 g/cm3; (19)Flash Point: 200.3 °C; (20)Enthalpy of Vaporization: 65.96 kJ/mol; (21)Boiling Point: 407.6 °C at 760 mmHg; (22)Vapour Pressure: 7.43E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: FC(F)(F)C(OP(=O)(OCCCCCC)OCCCCCC)C(=O)OC
2.InChI: InChI=1/C16H30F3O6P/c1-4-6-8-10-12-23-26(21,24-13-11-9-7-5-2)25-14(15(20)22-3)16(17,18)19/h14H,4-13H2,1-3H3
3.InChIKey: VULSCMWMOQMCEZ-UHFFFAOYAS
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | unreported | 1gm/kg (1000mg/kg) | Bioorganicheskaya Khimiya. Bioorganic Chemistry. For English translation, see SJBCD5. Vol. 13, Pg. 33, 1987. Link to PubMed |
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