Tri-o-tolylphosphine

HCID 80271CAS 6163-58-2

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

Tri-o-tolylphosphine6163-58-2Phosphine, tris(2-methylphenyl)-Phosphine, tri-o-tolyl-tri-o-TolyphosphineTris-o-tolyphosphine5M32DK8XA8NSC-116667DTXSID9064130RefChem:900417DTXCID1043091228-193-9
Show more names
P(o-tol)3P(o-tolyl)3Tri-ortho-tolylphosphineTris(o-methylphenyl)phosphine
Tri(o-tolyl)phosphineTris(2-methylphenyl)phosphinetris(2-methylphenyl)phosphaneTris(o-tolyl)phosphineTRI(2-METHYLPHENYL)PHOSPHINEtri-o-tolylphosphanetritolylphosphineTri-ortho-toylphosphine

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

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Phosphorus Compounds
SpringerMaterials PropertiesCrystal structure
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

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.

Safety & regulation

GHS classification

GHS Classification · 5 items

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 · 2 items

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

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Triphenylphosphine.
Hazard Classes and CategoriesSkin Irrit. 2 (89.4%)

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

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhosphine, tris(2-methylphenyl)-: ACTIVE
Applications · 2 items

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 · 1 item

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 %)

Suppliers50 total

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