Phosphonic acid, 1,3-dithiol-2-yl-, diethyl ester
- CAS No.: 122301-25-1
- Molecular Weight：240.280
- Modify Date.: 2024-03-06 16:28
1. Names and Identifiers
- 1.1 Name
- Phosphonic acid, 1,3-dithiol-2-yl-, diethyl ester
- 1.2 Synonyms
Diethyl 1,3-dithiol-2-ylphosphonate diethyl 1,3-dithiol-2-yl-phosphonate Diethyl 2H-1,3-dithiol-2-ylphosphonate Phosphonic acid, P-1,3-dithiol-2-yl-, diethyl ester Phosphonic acid,1,3-dithiol-2-yl-,diethyl ester
- 1.3 CAS No.
- 122301-25-1
- 1.4 CID
- 15444621
- 1.5 Molecular Formula
- C7H13O3PS2 (isomer)
- 1.6 Inchi
- InChI=1S/C7H13O3PS2/c1-3-9-11(8,10-4-2)7-12-5-6-13-7/h5-7H,3-4H2,1-2H3
- 1.7 InChIkey
- PJUDYYPATRKRHD-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCOP(=O)(C1SC=CS1)OCC
- 1.9 Isomers Smiles
- CCOP(OCC)(=O)C1SC=CS1
2. Properties
- 2.1 Density
- 1.3±0.1 g/cm3 (Predicted)
- 2.1 Boiling point
- 359.3±42.0 °C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.540 (Predicted)
- 2.1 Flash Point
- 171.1±27.9 °C (Predicted)
- 2.1 Precise Quality
- 240.00400
- 2.1 PSA
- 95.94000
- 2.1 logP
- 3.48730
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Synthesis Route
122301-25-1Total: 2 Synthesis Route
6. Computational chemical data
- Molecular Weight: 240.280 g/mol
- Molecular Formula: C7H13O3PS2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.5
- Exact Mass: 240.00437362
- Monoisotopic Mass: 240.00437362
- Complexity: 214
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 86.1
- Heavy Atom Count: 13
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgMAJgAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgwAACAAAACkwAKCAAAAARiAQAACAIAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8. Realated Product Infomation
skype
