2-[2,6-bis(propan-2-yl)phenyl]-5-methyl-2λ5,4-imidazo[1,5-a]pyridin-2-ylium; hexafluoro-λ5-phosphanuide

• ChemBase编号: 141487
• 分子式: C20H25F6N2P
• 平均质量: 438.3900802
• 单一同位素质量: 438.16595476
• SMILES: Cc1cccc2n1c[n+](c2)c1c(cccc1C(C)C)C(C)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CC(c1cccc(c1[n+]1cn2c(c1)cccc2C)C(C)C)C
• InChI: InChI=1S/C20H25N2.F6P/c1-14(2)18-10-7-11-19(15(3)4)20(18)21-12-17-9-6-8-16(5)22(17)13-21;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1
• InChIKey: QMSMRHHBCWKWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,6-bis(propan-2-yl)phenyl]-5-methyl-2λ^5,4-imidazo[1,5-a]pyridin-2-ylium; hexafluoro-λ^5-phosphanuide
• IUPAC传统名: 2-(2,6-diisopropylphenyl)-5-methyl-2λ^5,4-imidazo[1,5-a]pyridin-2-ylium hexafluorophosphate
• 别名: 2-(2,6-二异丙基苯基)-5-甲基咪唑并[1,5-a]六氟磷酸吡啶鎓; 2-[2,6-Bis(1-methylethyl)phenyl]-5-methylimidazo[1,5-a]pyridinium hexafluorophosphate; 2-(2,6-Diisopropylphenyl)-5-methylimidazo[1,5-a]pyridinium hexafluorophosphate

登记号

• CAS号: 1176202-62-2
• MDL号: MFCD09842842
• PubChem SID: 162235721
• PubChem CID: 71310641

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.5923555
• LogD (pH = 7.4): 2.5923555
• Log P: 2.5923555
• 摩尔折射率: 104.9081 cm^3
• 极化性: 37.23131 Å^3
• 极化表面积: 8.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 246-256 °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: 26-36/37
• 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

• 纯度: 95%
• Empirical Formula (Hill Notation): C20H25F6N2P

详细说明

Sigma Aldrich - 686549

Application
稳定的 N-杂环卡宾前体。1
包装
1 g in glass bottle
250 mg in glass bottle