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CAS No.: | 563-04-2 |
---|---|
Name: | TRI-M-TOLYL PHOSPHATE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C21H21O4P |
Molecular Weight: | 368.369 |
Synonyms: | Phosphoricacid, tri-m-tolyl ester (8CI);m-Tolyl phosphate, (C7H7O)3PO (6CI);NSC 4055;TMCP;Tri-m-cresyl phosphate;Tri-m-tolyl phosphate;Tris(3-methylphenyl)phosphate;Tris(m-tolyl) phosphate;Tris-m-cresyl phosphate; |
EINECS: | 209-241-8 |
Density: | 1.201 g/cm3 |
Melting Point: | 25.5°C |
Boiling Point: | 441.7 °C at 760 mmHg |
Flash Point: | 234.3 °C |
Solubility: | Insoluble in water |
Appearance: | Clear very slightly yellow to pink liquid |
Hazard Symbols: | Xn; N |
Risk Codes: | 51/53-21/22 |
Safety: | 61-28A |
PSA: | 54.57000 |
LogP: | 6.25670 |
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The Phosphoric acid,tris(3-methylphenyl) ester, with CAS registry number 563-04-2, has the systematic name of tris(3-methylphenyl) phosphate. Besides this, it is also called Tri-m-tolyl phosphate. This chemical is a kind of clear very slightly yellow to pink liquid. And the chemical formula of this chemical is C21H21O4P. What's more, its EINECS is 209-241-8.
Physical properties of Phosphoric acid,tris(3-methylphenyl) ester: (1)ACD/LogP: 5.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.48; (4)ACD/LogD (pH 7.4): 5.48; (5)ACD/BCF (pH 5.5): 8564.12; (6)ACD/BCF (pH 7.4): 8564.12; (7)ACD/KOC (pH 5.5): 22730.27; (8)ACD/KOC (pH 7.4): 22730.27; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 102.14 cm3; (15)Molar Volume: 306.6 cm3; (16)Polarizability: 40.49×10-24cm3; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 1.201 g/cm3; (19)Flash Point: 234.3 °C; (20)Enthalpy of Vaporization: 67.21 kJ/mol; (21)Boiling Point: 441.7 °C at 760 mmHg; (22)Vapour Pressure: 1.38E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-methyl-phenol. This reaction will need reagents POCl3, aq. NaOH. The reaction time is 2.5 hour(s). The yield is about 87%.
When you are using this chemical, please be cautious about it as the following:
The Phosphoric acid,tris(3-methylphenyl) ester is harmful in contact with skin and if swallowed. After contact with skin, wash immediately with plenty of soap-suds. And it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment, so avoid release it to the environment. Refer to special instructions / safety data sheets.
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(Oc1cc(ccc1)C)(Oc2cc(ccc2)C)Oc3cc(ccc3)C
(2)InChI: InChI=1/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3
(3)InChIKey: RMLPZKRPSQVRAB-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3
(5)Std. InChIKey: RMLPZKRPSQVRAB-UHFFFAOYSA-N