基本情報
- 標準SMILES
Cc1ccccc1P(c1ccccc1C)c1ccccc1C- InChIKey
COIOYMYWGDAQPM-UHFFFAOYSA-N- 分子式
- C21H21P
- 平均分子量
- 304.4 g/mol
- 単同位体質量
- 304.1380873
名称と識別子
- 優先名称
- Tri-o-tolylphosphine
- IUPAC
- tris(2-methylphenyl)phosphane
- 現地名
- トリス(2-メチルフェニル)ホスフィン
- 英語名
- Tri(o-tolyl)phosphine
- 分子式
- C21H21P
- 分子量
- 304.37
名称と別名
名称をさらに表示
データベース識別子
- CAS
6163-58-2- PubChem CID
- 80271
- DTXSID
DTXSID9064130- UNII
- 5M32DK8XA8
- EC Number
- 228-193-9
- Nikkaji
- J209.007D
物性
構造計算による物性
- XLogP
- 5.7
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 3
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 286
実験および物理化学的性質
物理化学的性質
- 融点
- 123 · 123-125 °C(lit.)
- 沸点
- 412.4 · 412.4±44.0 °C(Predicted)
- 比重(密度)
- 1.16 · 1.16[at 20℃]
- 蒸気圧
- 0 Pa · 0Pa at 20℃
- 闪点
- 198 °C · 198°C (388°F)
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- クロロホルム、酢酸エチル
- 外見
- 結晶性粉末
- 色
- 白い
- 水溶解度
- アルコールに可溶。冷水にやや溶ける。水に不溶。
- 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 データベース
- 6163 · 6163-58-2(CAS DataBase Reference)
- NISTの化学物質情報
- Phosphine, tris(2-methylphenyl)-(6163-58-2)
- EPAの化学物質情報
- Phosphine, tris(2-methylphenyl)- (6163-58-2)
化学的性質
化学的特性white to light yellow crystal powder.
安全と法規制
GHS分類
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.
危険有害性情報
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
安全データ
- F
- 10-23
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29319090
- risk_code
- 36/37/38
- 化審法
- (3)-4357
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
用途有機合成原料。
使用Tri(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.
調製方法
製造方法Tri(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 %)
純化方法It crystallises from EtOH [Boert et al. J Am Chem Soc 109 7781 1987]. [Beilstein 16 III 835.]
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