palladium(2+) ion {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane dihydrate ditrifluoromethanesulfonate

• ChemBase编号: 141394
• 分子式: C46H36F6O8P2PdS2
• 平均质量: 1063.2611812
• 单一同位素质量: 1062.02658869
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O.O.[Pd+2]
• Canonical SMILES: c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.O.O.[Pd+2]
• InChI: InChI=1S/C44H32P2.2CHF3O3S.2H2O.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;2*2-1(3,4)8(5,6)7;;;/h1-32H;2*(H,5,6,7);2*1H2;/q;;;;;+2/p-2
• InChIKey: IMSBKDDEQLOVOF-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: palladium(2+) ion {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane dihydrate ditrifluoromethanesulfonate
• IUPAC传统名: palladium(2+) ion binap dihydrate ditriflate
• 别名: [(S)-(-)-2,2′-双(二苯基膦)-1,1′-联萘]-二水合双(三氟甲基磺酸)钯(II); [(R)-(+)-2,2′-双(二苯基膦)-1,1′-联萘]-二水合双(三氟甲基磺酸)钯(II); [(S)-(-)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl]-diaquo-palladium(II) bis(triflate); [(R)-(+)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl]-diaquo-Pd(II) bis(triflate); [(R)-(+)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthyl]-diaquo-palladium(II) bis(triflate)

登记号

• MDL号: MFCD15144769
• PubChem SID: 162235628
• PubChem CID: 16127562

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 11.8554
• LogD (pH = 7.4): 11.8554
• Log P: 11.8554
• 摩尔折射率: 195.2244 cm^3
• 极化性: 80.66715 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 160-166 °C; 175-182 °C

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; 26-36/37
• 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): C46H36F6O8P2PdS2

详细说明

Sigma Aldrich - 705764

包装
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 705772

包装
1 g in glass bottle
250 mg in glass bottle