Chloromethyl pivalate (HCID 87885)

이름 및 식별자

우선 이름: Chloromethyl pivalate
IUPAC: chloromethyl 2,2-dimethylpropanoate
현지명: 클로로메틸-2,2-디메틸프로피오네이트
영어명: Chloromethyl pivalate
분자식: C6H11ClO2
분자량: 150.6

이름 및 동의어

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-

이름 더 보기

클로로메틸피발레이트클로로메틸-2,2-디메틸프로피오네이트클로로메틸피발레이트클로로메틸 피발산POM-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

데이터베이스 식별자

CAS: 18997-19-8
PubChem CID: 87885
DTXSID: DTXSID1066445
UNII: ZQU16YZ6MF
EC Number: 242-735-1
Nikkaji: J26.281A

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 104

실험 및 물리화학적 성질

Chemical ClassesToxic Gases & Vapors -> Other Toxic Gases & Vapors

Physical DescriptionColorless to very faintly yellow clear liquid; [Acros Organics MSDS]

물리화학적 성질

녹는점: -40 °C · <-40°C
끓는 점: 146 · 146-148 °C (lit.)
밀도: 1.045 g/mL · 1.045 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.417(lit.)
인화점: 104 °F · 104 °F
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 클로로포름(약간), 에틸아세테이트(적게)에 용해됨
물리적 상태: 액체
Specific Gravity: 1.038 · 1.038
색상: 무색투명~미황색
수용성: 대부분의 유기용매와 섞일 수 있습니다. 물과 섞이지 않습니다.
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
NIST: 2 · Propanoic acid, 2,2-dimethyl-, chloromethyl ester(18997-19-8)
EPA: 2 · Propanoic acid, 2,2-dimethyl-, chloromethyl ester (18997-19-8)

화학적 성질

Clear colorless to slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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%)

독성 정보

Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3272 3/PG 3
HS 번호: 29159000
risk_code: 10-20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 16-26-36-41-36/37/39
포장분류: III
위험 등급: 3
기존화학 물질: KE-11822
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

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

응용 분야 · 3건

개요Chloromethyl 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].

용도Chloromethyl 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.

일반 설명Chloromethyl 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.