[1-(propan-2-yl)cyclopenta-2,4-dien-1-yl]sodium

• ChemBase编号: 150292
• 分子式: C8H11Na
• 平均质量: 130.16271
• 单一同位素质量: 130.07584463
• SMILES: CC(C)C1(C=CC=C1)[Na]
• Canonical SMILES: CC(C1([Na])C=CC=C1)C
• InChI: InChI=1S/C8H11.Na/c1-7(2)8-5-3-4-6-8;/h3-7H,1-2H3
• InChIKey: YPRNTBMNGJCVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(propan-2-yl)cyclopenta-2,4-dien-1-yl]sodium
• IUPAC传统名: (1-isopropylcyclopenta-2,4-dien-1-yl)sodium
• 别名: 异丙基环戊二烯钠盐; [1-(1-Methylethyl)-2,4-cyclopentadien-1-yl] sodium; Sodium isopropylcyclopentadienide

登记号

• CAS号: 65090-77-9
• MDL号: MFCD00145308
• PubChem SID: 162244453; 24871629
• PubChem CID: 16213221

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.0277
• LogD (pH = 7.4): 2.0277
• Log P: 2.0277
• 摩尔折射率: 37.6689 cm^3
• 极化性: 15.931418 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 175 °C (dec.)(lit.)

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

产品相关信息

• Empirical Formula (Hill Notation): C8H11Na

详细说明

Sigma Aldrich - 479551

包装
5 g in ampule
Application
Reactant for synthesis of:
• Ruthenium-based bioconjugates1
• Cobalt sandwich diphosphine ligand and its chelated palladium complex2
• Niobium and zirconium complexes with asymmetrically substituted ansa ligands3
• Substituted vanadocenes4
• Isopropyl substituted cyclopentadiene ligands5