Basic information
- CAS
4151-51-3- Standard SMILES
O=C=Nc1ccc(OP(=S)(Oc2ccc(N=C=O)cc2)Oc2ccc(N=C=O)cc2)cc1- InChIKey
KGLSETWPYVUTQX-UHFFFAOYSA-N- Molecular formula
- C21H12N3O6PS
- Average molar mass
- 465.4 g/mol
- Monoisotopic mass
- 465.01844328
Names & identifiers
- Preferred name
- Tris(4-isocyanatophenyl) thiophosphate
- IUPAC
- tris(4-isocyanatophenoxy)-sulfanylidene-λ5-phosphane
- English name
- Tris(4-isocyanatophenyl) thiophosphate
- Molecular formula
- C21H12N3O6PS
- Molecular weight
- 465.38
Names & synonyms
Tris(4-isocyanatophenyl) thiophosphate4151-51-3Tris(4-isocyanatophenyl)thiophosphateTris(p-isocyanatophenyl) thiophosphateTRI(4-PHENYL ISOCYANATE) THIOPHOSPHATEUNII-0G637UP5EY0G637UP5EYPhenol, 4-isocyanato-, 1,1',1''-phosphorothioateEINECS 223-981-9DTXSID9063320EC 223-981-9TRIS(4-ISOCYANATOPHENYL) PHOSPHOROTHIOATE
Show more names
HARDLION RFETRIS(P-ISOCYANATOPHENYL)Triphenylthiocyanate(TPTI)Triisocyanate triphenylthiophosphate4-isocyanatophenol phosphorothioate (3:1)O,O,O-TRIS(4-ISOCYANATOPHENYL)THIOPHOSPHATE4-ISOCYANATOPHENOL PHOSPHOROTHIOATE (ESTER))tris(4-isocyanatophenoxy)-thioxo-phosphorane
thiophosphoric acid tris(p-isocyanatophenyl ester)TRIS(P-ISOCYANATOPHENYL) MONOSULFOPHOSPHATEPHOSPHOROTHIOIC ACID, O,O,O-TRIS(P-ISOCYANATOPHENYL) ESTERISOCYANIC ACID, P-HYDROXYPHENYL ESTER, PHOSPHOROTHIOATE (3:1) (ESTER)RefChem:192109DTXCID0039938Phenol, 4-isocyanato-, phosphorothioate (3:1) (ester)tris(4-isocyanatophenoxy)-sulfanylidene-lambda5-phosphane
Properties
Computed structural properties
- XLogP
- 9.1
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 696
Physicochemical properties
- Melting point
- 84 · 84-86 °C
- Boiling point
- 561.9 · 561.9±60.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 20℃
- Flash point
- -4 °C · -4°C (25°F)
- Specific Gravity
- 1 · 1.0
- Water Solubility
- 150 μg/L · 150μg/L at 20℃
- Hydrolytic Sensitivity
- 4 · 4: no reaction with water under neutral conditions
- InChI
- InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H
- InChIKey
- KGLSETWPYVUTQX-UHFFFAOYSA-N
- SMILES
- P(=S)(OC1C=CC(N=C=O)=CC=1)(OC1=CC=C(N=C=O)C=C1)OC1=CC=C(N=C=O)C=C1
- LogP
- 8.266 at · 8.266 at 20℃
- CAS DataBase Reference
- 4151 · 4151-51-3(CAS DataBase Reference)
- FDA UNII
- 0 G637UP5EY · 0G637UP5EY
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 3.6% (8 of 225) of reports.
Danger
H302 (60.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P264, P270, P271, P284, P301+P317, P304+P340, P330, P342+P316, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 225 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Phenol, 4-isocyanato-, phosphorothioate (3:1) (ester)
REACH registered substance: Tris(p-isocyanatophenyl) thiophosphate (EC: 223-981-9)
Phenol, 4-isocyanato-, phosphorothioate (3:1) (ester): Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (60.4%)
Safety data
- tsca
- TSCA listed
- ridadr
- 2206
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 4-isocyanato-, 1,1',1''-phosphorothioate: ACTIVE
Suppliers78 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海比阳实业有限公司+86-21-52699951; +8613917686115 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
湖北云镁科技有限公司027-59206672 18327059871 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
杭州布朗生物医药科技有限公司0571-85381529,0571-85381539; 15967138206 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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