TRI-P-TOLYLPHOSPHINE

Reported in EPA TSCA Inventory.

The CAS register number of Tri(p-tolyl)phosphine is 1038-95-5. It also can be called as Phosphine,tris(4-methylphenyl)- and the IUPAC name about this chemical is tris(4-methylphenyl)phosphane. The molecular formula about this chemical is C₂₁H₂₁P and the molecular weight is 304.36. It belongs to the following product categories, such as Phosphine Ligands; Synthetic Organic Chemistry; Basic Phosphine LigandsCatalysis and Inorganic Chemistry; Catalysis and Inorganic Chemistry; Cross-Coupling; Phosphine Ligands; Phosphorus Compounds and so on. This chemical is used as pharmaceutical Intermediates.

Physical properties about Tri(p-tolyl)phosphine are: (1)ACD/LogP: 7.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.07; (4)ACD/LogD (pH 7.4): 7.07; (5)ACD/BCF (pH 5.5): 139115.45; (6)ACD/BCF (pH 7.4): 139115.45; (7)ACD/KOC (pH 5.5): 167188.17; (8)ACD/KOC (pH 7.4): 167188.17; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 13.59Ų; (11)Flash Point: 206.3 °C; (12)Enthalpy of Vaporization: 62.52 kJ/mol; (13)Boiling Point: 399.8 °C at 760 mmHg; (14)Vapour Pressure: 3.07E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by p-tolyl zinc (1+); bromide. This reaction will need reagent PCl₃ and solvent acetonitrile. The reaction time is 2 hour(s) with reaction temperature of 20 ℃. The yield is about 37%.

Uses of Tri(p-tolyl)phosphine: it can be used to producetri-p-tolyl-phosphine selenide. This reaction will need reagent selenium.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c3c(P(c1ccc(cc1)C)c2ccc(cc2)C)ccc(c3)C
(2)InChI: InChI=1/C21H21P/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3
(3)InChIKey: WXAZIUYTQHYBFW-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C21H21P/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3
(5)Std. InChIKey: WXAZIUYTQHYBFW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	180mg/kg (180mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02043,