Chloromethyl pivalate (HCID 87885)

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 Å²
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
CAS データベース: 18997 · 18997-19-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · Propanoic acid, 2,2-dimethyl-, chloromethyl ester(18997-19-8)
EPAの化学物質情報: 2 · Propanoic acid, 2,2-dimethyl-, chloromethyl ester (18997-19-8)

化学的性質

化学的特性Clear colorless to slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 3 件

Chemical: Propanoic acid, 2,2-dimethyl-, chloromethyl ester

Status: Active Update: 22-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23716

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: UN 3272 3/PG 3
hs_code: 29159000
risk_code: 10-20/21/22-36/37/38
消防法: 危-4-2-III
hazard_code: Xn,Xi
safety_code: 16-26-36-41-36/37/39
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationPropanoic acid, 2,2-dimethyl-, chloromethyl ester: ACTIVE

応用分野 · 4 件

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.