Basic information
- Standard SMILES
Cc1ccccc1P(c1ccccc1C)c1ccccc1C- InChIKey
COIOYMYWGDAQPM-UHFFFAOYSA-N- Molecular formula
- C21H21P
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.1380873
Names & identifiers
- Preferred name
- Tri-o-tolylphosphine
- IUPAC
- tris(2-methylphenyl)phosphane
- English name
- Tri(o-tolyl)phosphine
- Molecular formula
- C21H21P
- Molecular weight
- 304.37
Names & synonyms
Show more names
Database identifiers
- CAS
6163-58-2- PubChem CID
- 80271
- DTXSID
DTXSID9064130- UNII
- 5M32DK8XA8
- EC Number
- 228-193-9
- Nikkaji
- J209.007D
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 286
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 123 · 123-125 °C(lit.)
- Boiling point
- 412.4 · 412.4±44.0 °C(Predicted)
- Density
- 1.16 · 1.16[at 20℃]
- vapor pressure
- 0 Pa · 0Pa at 20℃
- Flash point
- 198 °C · 198°C (388°F)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform, Ethyl Acetate
- form
- Crystalline Powder
- color
- White
- Water Solubility
- Soluble in alcohol. Slightly soluble in cold water. Insoluble in water.
- Sensitive
- air sensitive
- Hydrolytic Sensitivity
- 7 · 7: reacts slowly with moisture/water
- BRN
- 661212 · 661212
- InChI
- 1S/C21H21P/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15H,1-3H3
- InChIKey
- COIOYMYWGDAQPM-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1P(c2ccccc2C)c3ccccc3C
- LogP
- 7.2 · 7.2
- CAS DataBase Reference
- 6163 · 6163-58-2(CAS DataBase Reference)
- FDA UNII
- 5 M32DK8XA8 · 5M32DK8XA8
- NIST Chemistry Reference
- Phosphine, tris(2-methylphenyl)-(6163-58-2)
- EPA Substance Registry System
- Phosphine, tris(2-methylphenyl)- (6163-58-2)
- UNSPSC Code
- 12352128 · 12352128
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- F
- 10 · 10-23
- TSCA
- TSCA listed
- HS Code
- 29319090 · 29319090
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.9% (1 of 113) of reports.
Warning
H315 (89.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 113 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 10-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24651
Tri(o-tolyl)-phosphine: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- F
- 10-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29319090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
Applications
DescriptionTris(o-tolyl)phosphine is an organophosphorus compound. This compound is a white, water-insoluble solid that is soluble in organic solvents. In solution, it slowly converts to the phosphine oxide. As a phosphine ligand, it has a wide cone angle of 194°. Consequently, it tends to cyclometalate when treated with metal halides and metal acetates. Complexes of this ligand are common in homogeneous catalysis.
UsesTri(o-tolyl)phosphine is used in a ruthenium-catalyzed direct amination of alcohols. It is also used in Suzuki reaction. Further, it is used in the preparation of tri-ortho-phosphinselenide by reacting with selenium as a reagent. In addition to this, it acts as a ligand in coordination chemistry.
Preparation methods
PreparationTri(o-tolyl)phosphine can be obtained by the reduction of tris(o-tolyl)phosphine oxide or prepared by the 2-bromotoluene Grignard reaction.Procedure: To a solution of magnesuim turnings (3.11 g, 128 mmol, 3.5 equiv) in THF (50 mL) was added a small amount of 2-bromotoluene (1 mL) and 1 iodine crystal. The reaction vessel was heated until initiation occurred, where upon a solution of the remaining 2-bromotoluene (20 g, 117 mmol, 3.2 equiv in total) in THF (100 mL) was added. The reaction was set to reflux for 2 hours (colour change to black solution), after which it was cooled to 0 oC and a solution of phosphorus trichloride (5.01 g, 36.5 mmol, 1 equiv) in THF (30 mL) was added dropwise. Upon addition completion the reaction was set to reflux for 18 hours. The reaction was allowed to cool to room temperature, whereupon NH4Cl solution was added with care. The resulting solution was extracted with ether (3 x 100 mL), dried over MgSO4, filtered and concentrated in vacuo. The resulting white solid was recrystalised from ethanol to yield Tri(o-tolyl)phosphine as a white solid. (6.8 g, 62 %)
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
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