λ1-rhodium(1+) ion bis(cycloocta-1,5-diene) tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

• ChemBase编号: 141598
• 分子式: C48H36BF24Rh
• 平均质量: 1182.4776168
• 单一同位素质量: 1182.15818783
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C1C=CCCC=CC1.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.C1CC=CCCC=C1.FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.[Rh+]
• InChI: InChI=1S/C32H12BF24.2C8H12.Rh/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-2-4-6-8-7-5-3-1;/h1-12H;2*1-2,7-8H,3-6H2;/q-1;;;+1
• InChIKey: HQQAEXNVAYMZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: λ^1-rhodium(1+) ion bis(cycloocta-1,5-diene) tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• IUPAC传统名: λ^1-rhodium(1+) ion bis(1,5-cyclooctadiene) tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• 别名: 双(1,5-环辛二烯)四[双(3,5-三氟甲基)苯基]硼酸铑(I); Bis(1,5-cyclooctadiene)rhodium(I) tetrakis[bis(3,5-trifluoromethyl)phenyl]borate

登记号

• PubChem SID: 162235832
• PubChem CID: 71310659

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 12.9712
• LogD (pH = 7.4): 12.9712
• Log P: 12.9712
• 摩尔折射率: 149.6868 cm^3
• 极化性: 52.99005 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 155-156 °C (D)

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
• 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
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C48H36BF24Rh

详细说明

Sigma Aldrich - 692573

包装
100, 500 mg in glass bottle