3-chloro-3-methylbut-1-yne

• ChemBase编号: 76842
• 分子式: C5H7Cl
• 平均质量: 102.56208
• 单一同位素质量: 102.0236279
• SMILES: ClC(C#C)(C)C
• Canonical SMILES: C#CC(Cl)(C)C
• InChI: InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3
• InChIKey: QSILYWCNPOLKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-3-methylbut-1-yne
• IUPAC传统名: 1-butyne, 3-chloro-3-methyl-
• 别名: 3-氯-3-甲基-1-丁炔; 3-Chloro-3-methyl-1-butyne; 3-Chloro-3-methylbut-1-yne; 1,1-Dimethylpropargyl chloride

登记号

• CAS号: 1111-97-3
• EC号: 214-188-9
• MDL号: MFCD00190221
• PubChem SID: 24858181; 162041744
• PubChem CID: 70679

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.7612495
• LogD (pH = 7.4): 1.7612495
• Log P: 1.7612495
• 摩尔折射率: 27.9495 cm^3
• 极化性: 10.666419 Å^3
• 极化表面积: 0.0 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

• 熔点: -61 °C(lit.); -61°C
• 沸点: 73-75 °C(lit.); 73-75°C
• 闪点: 39.2 °F; 4 °C; 4°C(40°F)
• 密度: 0.913; 0.913 g/mL at 25 °C(lit.)
• 折射率: 1.4178; n20/D 1.418(lit.)

安全信息

• 保存注意事项: Irritant/Highly Flammable
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-20/21/22; 11-36/37/38
• 安全公开号: 16-26-29-33-37; 16-26-36
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H332; H225-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: ClC(CH3)2C≡CH

详细说明

Sigma Aldrich - 301345

包装
5, 25 g in ampule

参考文献

• Reagent for an improved 2-step introduction of the 1,1-dimethylallyl (DMA) ester protecting group for carboxylic acids. Reaction with the acid in the presence of copper(I) iodide and cesium carbonate in DMF affords the 1,1-dimethylpropargyl ester. Hydrogenation with Pd/barium sulfate/quinoline affords the 1,1-dimethylallyl ester. The DMA group is resistant to nucleophilic attack, but readily cleaved under non-acidic conditions with Pd(0), which is an advantage compared with the tert-butyl ester in solid-phase peptide synthesis: Org. Lett., 7, 1473 (2005).