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| CAS No.: | 4151-51-3 |
|---|---|
| Name: | Tris(4-isocyanatophenyl) thiophosphate |
| Molecular Structure: | |
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| Formula: | C21H12N3O6PS |
| Molecular Weight: | 465.383 |
| 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; |
| EINECS: | 223-981-9 |
| Density: | 1.37 g/cm3 |
| Melting Point: | 84-86 °C |
| Boiling Point: | 561.9 °C at 760 mmHg |
| Flash Point: | 293.7 °C |
| Solubility: | 150μg/L at 20℃ |
| Appearance: | pale yellow solid |
| Hazard Symbols: |
 Xn
|
| PSA: | 157.88000 |
| LogP: | 6.00040 |
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| 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
| Conditions | Yield |
|---|---|
| With stannous octoate In ethyl acetate at 60℃; for 16h; | 94.5% |
| 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% |
- 868-77-9
2-methyl-2-propenoic acid 2-hydroxyethyl ester
- 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate
- 108-95-2
phenol
| 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% |
- 92-69-3
4-Phenylphenol
- 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate
- 818-61-1
2-hydroxyethyl acrylate
| 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% |
- 22910-07-2
2-hydroxy-1,3-bis(phenylthio)propane
- 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate
- 818-61-1
2-hydroxyethyl acrylate
| 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% |
| 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% |
| 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% |
- 868-77-9
2-methyl-2-propenoic acid 2-hydroxyethyl ester
- 4151-51-3
tris(p-isocyanatophenyl)phosphorothioate
- 818-61-1
2-hydroxyethyl acrylate
| 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% |
- 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
| 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% |
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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