(diphenylphosphoroso)benzene; (methylsulfanyl)methane; trichloro(oxo)rhenium

• ChemBase编号: 136281
• 分子式: C20H21Cl3O2PReS
• 平均质量: 648.984301
• 单一同位素质量: 647.96229858
• SMILES: CSC.c1ccc(cc1)P(=O)(c1ccccc1)c1ccccc1.O=[Re](Cl)(Cl)Cl
• Canonical SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cl[Re](=O)(Cl)Cl.CSC
• InChI: InChI=1S/C18H15OP.C2H6S.3ClH.O.Re/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-2;;;;;/h1-15H;1-2H3;3*1H;;/q;;;;;;+3/p-3
• InChIKey: GIBDGLAUIKUJJX-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: (diphenylphosphoroso)benzene; (methylsulfanyl)methane; trichloro(oxo)rhenium
• IUPAC传统名: dimethyl sulfide; trichloro(oxo)rhenium; triphenylphosphine oxide
• 别名: 氧化三氯[(二甲硫醚)三苯基膦氧化物]铼(V); Trichlorooxo[thiobis[methane]](triphenylphosphine oxide-κO)rhenium; Oxotrichloro[(dimethylsulfide)triphenylphosphine oxide]rhenium(V)

登记号

• CAS号: 108695-90-5
• MDL号: MFCD08276862
• PubChem SID: 24884712

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.7552
• LogD (pH = 7.4): 4.7552
• Log P: 4.7552
• 摩尔折射率: 83.0658 cm^3
• 极化性: 32.96797 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• Empirical Formula (Hill Notation): C20H21Cl3O2PReS

详细说明

Sigma Aldrich - 665096

包装
1, 5 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Enantioselective reduction of ketones and imines1
• Meyer-Schuster rearrangement of propargylic alcohols to α, β-unsaturated carbonyl compounds2
• Synthesis of 2-deoxy-α glycosides3
• Sulfurization of phosphorous(III) compounds with thiiranes4Reactant for synthesis of mono and dinuclear compounds5Reagent for rhenium-cyclized somatostatine derivative series synthesis6