Basic information
- CAS
631-45-8- Standard SMILES
Cc1ccccc1OP(=S)(Oc1ccccc1C)Oc1ccccc1C- InChIKey
RJDVGKCBHFINOK-UHFFFAOYSA-N- Molecular formula
- C21H21O3PS
- Average molar mass
- 384.4 g/mol
- Monoisotopic mass
- 384.0949027
Names & identifiers
- Preferred name
- Tri-o-cresyl phosphorothioate
- IUPAC
- tris(2-methylphenoxy)-sulfanylidene-λ5-phosphane
- English name
- Tri-o-tolylthiophosphate
- Molecular formula
- C21H21O3PS
- Molecular weight
- 384.43
Names & synonyms
Tri-o-cresyl thiophosphateTri-o-cresyl phosphorothioate631-45-8o-Tolyl phosphorothioateTri-o-cresyl phosphorothionateNSC 57869UNII-29U394B2VTBRN 2170893AI3-2578229U394B2VTNSC-57869DTXSID00212429
Show more names
Tris(2-methylphenoxy)-sulfanylidene-λ5-phosphane
4-06-00-01980 (Beilstein Handbook Reference)O,O,O-TRI-O-TOLYL THIOPHOSPHATEO,O,O-TRI-O-TOLYL PHOSPHOROTHIOATERefChem:203331DTXCID50134920Tri-o-tolyl phosphorothioatePhosphorothioic acid, O,O,O-tris(2-methylphenyl) esterPhosphorothioic acid, O,O,O-tri-o-tolyl ester
Database identifiers
- CAS
631-45-8- PubChem CID
- 69429
- DTXSID
DTXSID00212429- UNII
- 29U394B2VT
- Nikkaji
- J134.729B
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 59.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 419
Physicochemical properties
- Melting point
- 45 °C · 45 °C
- Boiling point
- 260 · 260-265 °C(Press: 1 Torr)
- Density
- 1.222 · 1.222±0.06 g/cm3(Predicted)
- FDA UNII
- 29 U394B2VT · 29U394B2VT
Chemistry & industry
Suppliers2 total
Alfa Chemistry+1-5166625404 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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