sodium 2-methylpropan-2-olate

• ChemBase编号: 129564
• 分子式: C4H9NaO
• 平均质量: 96.10343
• 单一同位素质量: 96.05510919
• SMILES: CC(C)(C)[O-].[Na+]
• Canonical SMILES: [O-]C(C)(C)C.[Na+]
• InChI: InChI=1S/C4H9O.Na/c1-4(2,3)5;/h1-3H3;/q-1;+1
• InChIKey: MFRIHAYPQRLWNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: sodium 2-methylpropan-2-olate
• IUPAC传统名: sodium t-butyl hydroxide; sodium 2-methylpropan-2-olate
• 别名: 叔丁醇钠; 叔丁醇钠 溶液; Sodium t-butoxide; Sodium tert-butoxide; Sodium tert-butylate; Sodium tert-butoxide; Sodium tert-butoxide solution

登记号

• CAS号: 865-48-5
• EC号: 212-741-9
• MDL号: MFCD00040575
• Beilstein号: 3654215
• PubChem SID: 24886172; 24862063; 162223855
• PubChem CID: 23676156; 70078
• Chemspider ID: 63267
• 维基百科标题: Sodium_tert-butoxide

理论计算性质

• Acid pKa: 18.086988
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.53538257
• LogD (pH = 7.4): 0.53538257
• Log P: 0.53538257
• 摩尔折射率: 32.6172 cm^3
• 极化性: 8.423538 Å^3
• 极化表面积: 23.06 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 14 °C; -20 °C; -4 °F; 57.2 °F
• 密度: 0.785; 0.911 g/mL at 25 °C
• 折射率: n20/D 1.413

安全信息

• 保存注意事项: Air & Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F)
• 联合国危险货物编号: 2924; 3206; UN3206
• 德国WGK号: 3
• 联合国危险货物等级: 3; 4.2
• 联合国危险货物包装类别(PG): 2; 3; II
• 危险公开号: 11-14-19-34-37; 11-14-34-37; 11-14-35
• 安全公开号: 16-26-36/37/39-45; 7/8-26-36/37/39-43-45; 8-16-26-36/37/39-43-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H251-H314-H335; H251-H314; H314-H318-H228
• GHS警示性声明: P210-P235 + P410-P261-P280-P305 + P351 + P338-P310; P210-P280-P305+P351+P338-P310-P370+P378I-P402+P404; P235 + P410-P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 3; UN 3206 4.2/PG 2
• 欧盟补充危害声明: May form explosive peroxides., Reacts violently with water.; Reacts violently with water.

产品相关信息

• 纯度: ≥97.0% (T); 97%; 99.9%
• 浓度: 2 M in THF
• 级别: purum
• 线性分子式: NaOC(CH3)3
• Empirical Formula (Hill Notation): C4H9NaO

详细说明

Sigma Aldrich - 702706

包装
100 mL in glass bottle
4×25 mL in Sure/Seal™

Sigma Aldrich - 359270

包装
2.5 kg in glass bottle
5, 25, 100, 500 g in glass bottle

Sigma Aldrich - 703788

包装
5, 25 g in glass bottle

参考文献

• Preferred base, superior to KO-t-Bu or LiO-t-Bu, for promoting Buchwald's Pd catalyzed conversion of aryl bromides to arylamines: Angew. Chem. Int. Ed., 34, 1316, 1348 (1995); J. Org. Chem., 61, 7240 (1996); Tetrahedron Lett., 39, 2219 (1998).