ピバル酸クロロメチル
Chloromethyl pivalate
基本情報
- CAS
18997-19-8- 標準SMILES
CC(C)(C)C(=O)OCCl- InChIKey
GGRHYQCXXYLUTL-UHFFFAOYSA-N- 分子式
- C6H11ClO2
- 平均分子量
- 150.6 g/mol
- 単同位体質量
- 150.0447573
名称と識別子
- 優先名称
- Chloromethyl pivalate
- IUPAC
- chloromethyl 2,2-dimethylpropanoate
- 現地名
- ピバル酸クロロメチル
- 英語名
- Chloromethyl pivalate
- 分子式
- C6H11ClO2
- 分子量
- 150.6
名称と別名
Chloromethyl pivalate18997-19-8chloromethyl 2,2-dimethylpropanoatePivaloyloxymethyl chloridePropanoic acid, 2,2-dimethyl-, chloromethyl esterChloromethyl Trimethylacetate2,2-Dimethylpropionic Acid Chloromethyl EsterZQU16YZ6MFchloromethyl 2,2-dimethylpropionateEINECS 242-735-1DTXSID1066445GGRHYQCXXYLUTL-UHFFFAOYSA-
名称をさらに表示
ピバル酸クロロメチル2,2-ジメチルプロピオン酸クロロメチルクロロメチル 塩化物 ピバレート ピバル酸ピバリン酸クロロメチルトリメチル酢酸クロロメチルPOM-CLCMPVAdefovir Impurity 13hloromethyl pivalatechloromethylepivalateCHLOROMETHYL PIVARATEPivaloxymethylchlorde
((TERT-BUTYLCARBONYL)OXY)METHYL CHLORIDE(2,2-DIMETHYL-1-OXOPROPOXY)METHYL CHLORIDE.ALPHA.,.ALPHA.-DIMETHYLPROPIONYLOXYMETHYL CHLORIDERefChem:575896DTXCID6035992Propanoic acid, 2,2dimethyl, chloromethyl esterALPHA,ALPHA-DIMETHYLPROPIONYLOXYMETHYL CHLORIDE242-735-1
データベース識別子
- CAS
18997-19-8- PubChem CID
- 87885
- DTXSID
DTXSID1066445- UNII
- ZQU16YZ6MF
- EC Number
- 242-735-1
- Nikkaji
- J26.281A
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 104
実験および物理化学的性質
Chemical ClassesToxic Gases & Vapors -> Other Toxic Gases & Vapors
Physical DescriptionColorless to very faintly yellow clear liquid; [Acros Organics MSDS]
物理化学的性質
- 融点
- -40 °C · <-40°C
- 沸点
- 146 · 146-148 °C (lit.)
- 比重(密度)
- 1.045 g/mL · 1.045 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.417(lit.)
- 闪点
- 104 °F · 104 °F
- 貯蔵温度
- 2 · Inert atmosphere,2-8°C
- 溶解性
- Chloroform (Slightly), Ethyl Acetate (Sparingly)
- 外見
- 液体
- 比重
- 1.038 · 1.038
- 色
- 無色透明～微黄色透明
- 水溶解度
- ほとんどの有機溶剤と混和します。水と混和しない。
- BRN
- 1560838 · 1560838
- InChI
- 1S/C6H11ClO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3
- InChIKey
- GGRHYQCXXYLUTL-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C(=O)OCCl
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2,2-dimethyl-, chloromethyl ester
REACH registered substance: Chloromethyl pivalate (EC: 242-735-1)
Propanoic acid, 2,2-dimethyl-, chloromethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryAn irritant and lachrymator; May cause CNS depression; [Acros Organics MSDS] See Diphosgene and Chloromethyl methyl ether.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
毒性情報
Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
化学と産業
用途と製造
General Manufacturing InformationPropanoic acid, 2,2-dimethyl-, chloromethyl ester: ACTIVE
応用分野
用途ペプチド合成におけるアミノ保護基。
説明Chloromethyl pivalate (CP) is an electrolyte solvent used in novel lithium-oxygen (Li-O2) batteries. As the structure of CP does not contain any α-H atoms, CP-based electrolytes exhibit excellent chemical stability in both superoxide radical solutions and the actual Li-O2 battery environment, effectively resisting the corrosive effects of superoxide radicals. Furthermore, even without the use of a catalyst in the cathode of the Li-O2 battery, the battery demonstrates high specific capacity and good cycling stability[6].
使用Chloromethyl pivalate was used in the synthesis of pivaloyloxy methyl ester of ofloxacin as prodrug. It was used as the reagent during the synthesis of an isoindoline-annulated, tricyclic sultam library via microwave-assisted, continuous-flow organic synthesis.
一般的な説明Chloromethyl pivalate reacts with sodium salt of sulbactam to yield sulbactam pivoxil. It undergoes acylation reaction with 9-(2-phosphonylmethoxyethyl)adenine (PMEA) to yield bis(pivaloyloxymethyl) PMEA.
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