CAS 80841-78-7 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one (HCID 9855518)

名称と識別子

優先名称: 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one
IUPAC: 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one
現地名: 4-クロロメチル-5-メチル-1,3-ジオキソール-2-オン
英語名: 4-Cloromethyl-5-methyl-1,3-dioxol-2-one
分子式: C5H5ClO3
分子量: 148.54

名称と別名

4-(chloromethyl)-5-methyl-1,3-dioxol-2-one4-Chloromethyl-5-methyl-1,3-dioxol-2-oneEC 617-178-6RefChem:515638617-178-680841-78-74-Cloromethyl-5-methyl-1,3-dioxol-2-oneMFCD07787494C5H5ClO31,3-Dioxol-2-one, 4-(chloromethyl)-5-methyl-4-(chloromethyl)-5-methyl-2H-1,3-dioxol-2-one4-chloromethyl-5-methyl-1,3-dioxolen-2-one

名称をさらに表示

4-メチル-5-(クロロメチル)-1,3-ジオキソール-2-オン4-クロロメチル-5-メチル-1,3-ジオキソール-2-オン4-クロロメチル-5-メチル-1,3-ジオキソル-2-オン4-(クロロメチル)-5-メチル-1,3-ジオキソール-2-オン4-クロロメチル-5-メチル-2H-1,3-ジオキソール-2-オン4-CHLORMETHYL-5-METHYL-DIOXOL-2-ON4-(クロロメチル)-5-メチル-2H-1,3-ジオキソール-2-オンDMDO-CLOlmesartan impurity4-ChloroMethyl-5-Methyl-14-chloromethyl-5-methyl-1,3-dioxolane-2-oneAZATMint-CDMDO-ChlorideOlmesartan Impurity 3Olmesartan Impurity 57Olmesartan Medoxomil IMP

4-Choromethyl-5-methyl-2-oxo-1,3-dioxoleMedoxomil chloride1,3-Dioxol-2-one, 4-(chloromethyl)-5-methyl-; 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one; (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl chloride; 4-Chloromethyl-5-methyl-2-oxo-1,3-dioxole; 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-oneOlmesartan Impurity 514-chloromethyl-5-methyl-2-oxo-1,3-dioxole3AWR4DU93NSCHEMBL94170DTXSID50431805

データベース識別子

CAS: 80841-78-7
PubChem CID: 9855518
DTXSID: DTXSID50431805
UNII: 3AWR4DU93N
EC Number: 617-178-6
Nikkaji: J243.017G

物性

構造計算による物性

XLogP: 1.1
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 173

物理化学的性質

沸点: 90 ℃/2mm · >90℃/2mm
比重(密度): 1.362 · 1.362±0.06 g/cm3(Predicted)
屈折率: 1.476 · 1.4760-1.4820
闪点: 129 °C · 129 °C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
色: ライトイエローからダークブラウン
比重: 1.36 · 1.36
BRN: 4798926 · 4798926
InChI: InChI=1S/C5H5ClO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3
InChIKey: QCLFSYYUWPUWQR-UHFFFAOYSA-N
SMILES: CC1=C(OC(=O)O1)CCl
CAS データベース: 80841 · 80841-78-7(CAS DataBase Reference)

化学的性質

化学的特性Colorless to Light yellow to Light orange clear liquid or Pale Yellow Oil.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1.9% (1 of 53) of reports.

Warning

H302 (84.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 06-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12031

Hazard Classes and CategoriesAcute Tox. 4 (84.9%)

安全データ

wgk: 3
hs_code: 29329990
risk_code: 22-36/37/38
化審法: (5)-6296
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

説明4-Chloromethyl-5-methyl-1,3-dioxol-2-one is a useful branch side chain for synthetic penicillin esters such as Lenampicillin, Mecillinam, etc. It can improve the stability and absorption of drugs, increase biological activity, and reduce side effects. It is also used to prepare amine drugs, such as Norfloxacin prodrug. In the prior art, the primary method for synthesizing 4-(Hydroxymethyl)-5-methyl-1,3-dioxol-2-one is a chlorination reaction of chlorine gas or N-chlorosuccinimide.

使用4-Chloromethyl-5-methyl-1,3-dioxol-2-one is an important reagent in the preparation of angiotensin II receptor antagonist such as Olmesratan Medoxomil (O550000). It is also used in the preparation of prodrugs of ampicillin.