基本情報
- 標準SMILES
O=P(c1ccccc1)(c1ccccc1)c1ccccc1- InChIKey
FIQMHBFVRAXMOP-UHFFFAOYSA-N- 分子式
- C18H15OP
- 平均分子量
- 278.3 g/mol
- 単同位体質量
- 278.0860521
名称と識別子
- 優先名称
- Triphenylphosphine Oxide
- IUPAC
- diphenylphosphorylbenzene
- 現地名
- トリフェニルホスフィン オキシド
- 英語名
- Triphenylphosphine oxide
- 分子式
- C18H15OP
- 分子量
- 278.28
名称と別名
名称をさらに表示
データベース識別子
- CAS
791-28-6- PubChem CID
- 13097
- DTXSID
DTXSID2022121- ChEMBL
CHEMBL482091- ChEBI
CHEBI:36601- UNII
- Z69161FKI3
- EC Number
- 212-338-8
- Nikkaji
- J541J
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 3
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 281
実験および物理化学的性質
Collision Cross Section
162.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2022121];163.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID2022121];182.6 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2022121]
物理化学的性質
- 融点
- 150 · 150-157 °C(lit.)
- 沸点
- 360 °C · 360 °C
- 比重(密度)
- 1 · 1,212 g/cm3
- 蒸気圧
- 1 hPa · <1 hPa (50 °C)
- 闪点
- 180 °C · 180 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 25 mg/mL、透明 · メタノール: 25 mg/mL、透明
- 外見
- 結晶性粉末またはフレーク
- 比重
- 1.212 · 1.212
- 色
- 白からピンクブラウン
- 水溶解度
- わずかに溶ける
- BRN
- 745854 · 745854
- Henry's Law Constant
- 1.9 · 1.9×104 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- 主な用途
- 医薬品
- InChI
- 1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
- InChIKey
- FIQMHBFVRAXMOP-UHFFFAOYSA-N
- SMILES
- O=P(c1ccccc1)(c2ccccc2)c3ccccc3
- LogP
- 2.8 · 2.8
- CAS データベース
- 791 · 791-28-6(CAS DataBase Reference)
- NISTの化学物質情報
- (C6H5)3PO(791-28-6)
- EPAの化学物質情報
- Triphenylphosphine oxide (791-28-6)
化学的性質
化学的特性White solid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (5 of 245) of reports.
Warning
H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (18%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (18.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (18%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H412 (96.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 245 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 5 of 245 reports by companies.;There are 11 notifications provided by 240 of 245 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Phosphine oxide, triphenyl-
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 10-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25368;Status: Active Update: 05-09-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17507
Triphenylphosphine oxide: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes convulsions, aggression, and dyspnea in oral lethal-dose studies of dogs (LD50 = 500 mg/kg); [RTECS] Causes liver injury in 3-month feeding study of dogs at 2,000 ppm; [IUCLID] An irritant; Harmful by ingestion; Targets nerves; [Aldrich MSDS] See Triphenylphosphine.
Hazard Classes and Categories
Acute Tox. 4 (98%);Skin Irrit. 2 (18%);Eye Irrit. 2 (18.4%);STOT SE 3 (18%);Aquatic Chronic 3 (96.3%)
Acute toxicity (Oral) - Category 4;Specific target organ toxicity - Single exposure - Category 2 (central nervous system);Specific target organ toxicity - Repeated exposure - Category 2 (liver);Hazardous to the aquatic environment (Acute) - Category 3;Hazardous to the aquatic environment (Long-term) - Category 3
毒性情報
RAIS Toxicity Values
0.02
PPRTV Current
0.02
PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values
Triphenylphosphine Oxide
2 x 10^-2 mg/kg-day
2 x 10^-2 mg/kg-day
PDF Document
Inadequate information to assess carcinogenic potential
2007
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
1.30e+03
1.60e+04
3.60e+02
5.00e+01
1.50e+00
2.00e-02
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
3.80e+03
4.90e+04
1.10e+03
5.00e+01
2.00e-02
Volatile
法規制情報
Regulatory Information
Chemical: Phosphine oxide, triphenyl-
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 10-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25368;Status: Active Update: 05-09-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17507
Triphenylphosphine oxide: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SZ1676000
- ridadr
- 3077
- 毒性
- LD50 orally in Rabbit: 685 mg/kg
- hs_code
- 29310095
- risk_code
- 22-36/37/38-52/53
- 化審法
- (3)-2609
- hazard_code
- Xn,Xi
- safety_code
- 26-61-36
- hazard_class
- 9
- packing_group
- III
- 自然発火温度
- 590 °C
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3
- 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
説明Triphenylphosphine oxide (TPPO) is a coordinating solvent used to activate crystallization of chemical compounds. It has been used in flame retardant applications, as an epoxy cure catalyst, and more recently, to produce nanostructures.
使用Triphenylphosphine oxide is a phosphine ligand used for coupling reactions, epoxidations, and Michael reactions
調製方法
純化方法It crystallises from absolute EtOH and is dried in vacuo. The gold chloride complex has m 177.5-178.5o. [Addison & Sheldon J Chem Soc 2705 1956, Cox & Westheimer J Am Chem Soc 80 5441 1958, Beilstein 16 III 864, 16 1011.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A phosphine oxide in which the substituents on phosphorus are three phenyl groups.
関連反応
関連ノート
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