Tris(4-isocyanatophenyl) thiophosphate supplier

Name
Tris(4-isocyanatophenyl) thiophosphate
EINECS 223-981-9
CAS No. 4151-51-3
Density 1.37 g/cm³
Solubility 150μg/L at 20℃
Melting Point 84-86 °C
Formula C₂₁H₁₂N₃O₆PS
Boiling Point 561.9 °C at 760 mmHg
Molecular Weight 465.383
Flash Point 293.7 °C
Transport Information
Appearance pale yellow solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xn
Synonyms Isocyanicacid, p-hydroxyphenyl ester, phosphorothioate (3:1) (ester) (8CI);Phosphorothioic acid,O,O,O-tris(p-isocyanatophenyl) ester (7CI);Thiophosphoric acidtris(p-isocyanatophenyl ester);Tris(p-isocyanatophenyl)monosulfophosphate;
PSA 157.88000
LogP 6.00040

Synthetic route

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 124-40-3
dimethyl amine

: tri[p-(dimethylcarbamoylamino)phenyl]thiophosphate

Conditions

Conditions	Yield
In ethyl acetate; toluene at 20 - 25℃; for 1.5h;	100%

: 868-77-9
2-methyl-2-propenoic acid 2-hydroxyethyl ester

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: C39H42N3O15PS

Conditions

Conditions	Yield
With stannous octoate In ethyl acetate at 60℃; for 16h;	94.5%

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 135-19-3
β-naphthol

: 818-61-1
2-hydroxyethyl acrylate

: C46H36N3O11PS

Conditions

Conditions	Yield
Stage #1: tris(p-isocyanatophenyl)phosphorothioate; 2-hydroxyethyl acrylate In acetic acid butyl ester at 50℃; for 2h; Reflux; Stage #2: β-naphthol In acetic acid butyl ester	93%

...Expand

: 868-77-9
2-methyl-2-propenoic acid 2-hydroxyethyl ester

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 108-95-2
phenol

: C39H34N3O11PS

Conditions

Conditions	Yield
Stage #1: 2-methyl-2-propenoic acid 2-hydroxyethyl ester; tris(p-isocyanatophenyl)phosphorothioate In acetic acid butyl ester at 50℃; for 2h; Reflux; Stage #2: phenol In acetic acid butyl ester	89%

...Expand

: 92-69-3
4-Phenylphenol

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 818-61-1
2-hydroxyethyl acrylate

: C50H40N3O11PS

Conditions

Conditions	Yield
Stage #1: tris(p-isocyanatophenyl)phosphorothioate; 2-hydroxyethyl acrylate In acetic acid butyl ester at 50℃; for 2h; Reflux; Stage #2: 4-Phenylphenol In acetic acid butyl ester	88%

...Expand

: 22910-07-2
2-hydroxy-1,3-bis(phenylthio)propane

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 818-61-1
2-hydroxyethyl acrylate

: C56H52N3O11PS5

Conditions

Conditions	Yield
Stage #1: 2-hydroxy-1,3-bis(phenylthio)propane; tris(p-isocyanatophenyl)phosphorothioate With stannous octoate In ethyl acetate at 60℃; for 4h; Stage #2: 2-hydroxyethyl acrylate In ethyl acetate at 60℃; for 16h;	84%

...Expand

: 1121-24-0
ortho-mercaptophenol

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: C38H32N3O9PS3

Conditions

Conditions	Yield
Stage #1: tris(p-isocyanatophenyl)phosphorothioate With 2-hydroxyethyl acrylate In acetic acid butyl ester at 50℃; for 2h; Reflux; Stage #2: ortho-mercaptophenol In acetic acid butyl ester	83%

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 108-95-2
phenol

: 818-61-1
2-hydroxyethyl acrylate

: C38H32N3O11PS

Conditions

Conditions	Yield
Stage #1: tris(p-isocyanatophenyl)phosphorothioate; 2-hydroxyethyl acrylate In acetic acid butyl ester at 50℃; for 2h; Stage #2: phenol In acetic acid butyl ester	83%

...Expand

: 868-77-9
2-methyl-2-propenoic acid 2-hydroxyethyl ester

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 818-61-1
2-hydroxyethyl acrylate

: C38H40N3O15PS

Conditions

Conditions	Yield
Stage #1: tris(p-isocyanatophenyl)phosphorothioate; 2-hydroxyethyl acrylate With stannous octoate In ethyl acetate at 60℃; for 2h; Stage #2: 2-methyl-2-propenoic acid 2-hydroxyethyl ester In ethyl acetate at 60℃; for 16h;	80%

...Expand

: 868-77-9
2-methyl-2-propenoic acid 2-hydroxyethyl ester

: 22910-07-2
2-hydroxy-1,3-bis(phenylthio)propane

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: C48H48N3O13PS3

Conditions

Conditions	Yield
Stage #1: 2-hydroxy-1,3-bis(phenylthio)propane; tris(p-isocyanatophenyl)phosphorothioate With stannous octoate In ethyl acetate at 60℃; for 3h; Stage #2: 2-methyl-2-propenoic acid 2-hydroxyethyl ester In ethyl acetate at 60℃; for 16h;	75%

...Expand

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 818-61-1
2-hydroxyethyl acrylate

: phosphorothioyltris(oxy-4,1-phenyleneiminocarbonyloxyethane-2,1-diyl)triacrylate

Conditions

Conditions	Yield
With stannous octoate In ethyl acetate at 60℃; for 16h;	73%
With 2,6-di-tert-butyl-4-methyl-phenol; dibutyltin dilaurate In ethyl acetate at 60℃;
With 2,6-di-tert-butyl-4-methyl-phenol at 60℃;

: 22910-07-2
2-hydroxy-1,3-bis(phenylthio)propane

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 818-61-1
2-hydroxyethyl acrylate

: C46H44N3O13PS3

Conditions

Conditions	Yield
Stage #1: 2-hydroxy-1,3-bis(phenylthio)propane; tris(p-isocyanatophenyl)phosphorothioate In ethyl acetate at 60℃; for 2h; Stage #2: 2-hydroxyethyl acrylate In ethyl acetate at 60℃; for 16h;	73%

...Expand

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 107-18-6
allyl alcohol

: C30H30N3O9PS

Conditions

Conditions	Yield
With stannous octoate In ethyl acetate at 60℃; for 16h;	31%

: 75-89-8
2,2,2-trifluoroethanol

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 818-61-1
2-hydroxyethyl acrylate

: [(4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenoxy)thiophosphoryl]bis(oxybenzene-4,1-diylcarbamoyloxyethane-2,1-diyl)diacrylate

Conditions

Conditions	Yield
Stage #1: 2,2,2-trifluoroethanol; tris(p-isocyanatophenyl)phosphorothioate With 2,6-di-tert-butyl-4-methyl-phenol; dibutyltin dilaurate In ethyl acetate at 60℃; for 8h; Stage #2: 2-hydroxyethyl acrylate In ethyl acetate at 60℃;

...Expand

: 75-89-8
2,2,2-trifluoroethanol

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 818-61-1
2-hydroxyethyl acrylate

: 2-{[(4-{[bis(4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenoxy)thiophosphoryl]oxy}phenyl)carbamoyl]oxy}ethyl acrylate

Conditions

Conditions	Yield
With 2,6-di-tert-butyl-4-methyl-phenol; dibutyltin dilaurate In ethyl acetate at 60℃;

...Expand

: 75-89-8
2,2,2-trifluoroethanol

: 2421-27-4
2-hydroxybutyl acrylate

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: [(4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenoxy)thiophosphoryl]bis(oxybenzene-4,1-diylcarbamoyloxybutane-4,1-diyl)diacrylate

Conditions

Conditions	Yield
With 2,6-di-tert-butyl-4-methyl-phenol; dibutyltin dilaurate In ethyl acetate at 60℃;

...Expand

: 920-66-1
1,1,1,3',3',3'-hexafluoro-propanol

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 818-61-1
2-hydroxyethyl acrylate

: {[4-({[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]carbonyl}amino)phenoxy]thiophosphoryl}bis(oxybenzene-4,1-diylcarbamoyloxyethane-2,1-diyl)diacrylate

Conditions

Conditions	Yield
Stage #1: 1,1,1,3',3',3'-hexafluoro-propanol; tris(p-isocyanatophenyl)phosphorothioate With 2,6-di-tert-butyl-4-methyl-phenol; dibutyltin dilaurate In ethyl acetate at 60℃; for 8h; Stage #2: 2-hydroxyethyl acrylate In ethyl acetate at 60℃;

...Expand

: 2421-27-4
2-hydroxybutyl acrylate

: 920-66-1
1,1,1,3',3',3'-hexafluoro-propanol

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: {[4-({[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]carbonyl}amino)phenoxy]thiophosphoryl}bis(oxybenzene-4,1-diylcarbamoyloxybutane-4,1-diyl)diacrylate

Conditions

Conditions	Yield
Stage #1: 1,1,1,3',3',3'-hexafluoro-propanol; tris(p-isocyanatophenyl)phosphorothioate With 2,6-di-tert-butyl-4-methyl-phenol; dibutyltin dilaurate In ethyl acetate at 60℃; for 8h; Stage #2: 2-hydroxybutyl acrylate In ethyl acetate at 60℃;

...Expand

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 818-61-1
2-hydroxyethyl acrylate

: phosphorothioyltris(oxybenzene-4,1-diylcarbamoyloxyethane-2,1-diyl)trisacrylate

Conditions

Conditions	Yield
With 2,6-di-tert-butyl-4-methyl-phenol; dibutyltin dilaurate In ethyl acetate at 60℃;

: 868-77-9
2-methyl-2-propenoic acid 2-hydroxyethyl ester

: 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate

: 108-98-5
thiophenol

: C39H34N3O9PS3

Conditions

Conditions	Yield
Stage #1: tris(p-isocyanatophenyl)phosphorothioate; thiophenol With stannous octoate In ethyl acetate at 60℃; for 3h; Stage #2: 2-methyl-2-propenoic acid 2-hydroxyethyl ester In ethyl acetate at 60℃; for 16h;

...Expand

Tris(4-isocyanatophenyl) thiophosphate Specification

The Phenol, 4-isocyanato-,1,1',1''-phosphorothioate is an organic compound with the formula C₂₁H₁₂N₃O₆PS. The systematic name of this chemical is O,O,O-tris(4-isocyanatophenyl) phosphorothioate. With the CAS registry number 4151-51-3 and EINECS 223-981-9, it is also named as Thionophosphoric acid-tris-(p-isocyanatophenyl). In addition, the molecular weight is 465.38.

The other characteristics of Phenol, 4-isocyanato-,1,1',1''-phosphorothioate can be summarized as: (1)ACD/LogP: 6.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.26; (4)ACD/LogD (pH 7.4): 6.26; (5)ACD/BCF (pH 5.5): 33590.8; (6)ACD/BCF (pH 7.4): 33590.8; (7)ACD/KOC (pH 5.5): 60457.84; (8)ACD/KOC (pH 7.4): 60457.84; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 157.88 Å²; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 121.75 cm³; (15)Molar Volume: 339.3 cm³; (16)Polarizability: 48.26×10^-24 cm³; (17)Surface Tension: 57.7 dyne/cm ; (18)Density: 1.37 g/cm³; (19)Flash Point: 293.7 °C; (20)Enthalpy of Vaporization: 84.49 kJ/mol; (21)Boiling Point: 561.9 °C at 760 mmHg; (22)Vapour Pressure: 1.18E-12 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:S=P(Oc1ccc(/N=C=O)cc1)(Oc2ccc(/N=C=O)cc2)Oc3ccc(/N=C=O)cc3
2. InChI:InChI=1/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
3. InChIKey:KGLSETWPYVUTQX-UHFFFAOYAH
4. Std. 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
5. Std. InChIKey:KGLSETWPYVUTQX-UHFFFAOYSA-N

Product Name

Tris(4-isocyanatophenyl) thiophosphate

Synthetic route

Tris(4-isocyanatophenyl) thiophosphate Specification

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