シクロプロピルカルビノール
Cyclopropanemethanol
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基本情報
- CAS
2516-33-8- 標準SMILES
OCC1CC1- InChIKey
GUDMZGLFZNLYEY-UHFFFAOYSA-N- 分子式
- C4H8O
- 平均分子量
- 72.11 g/mol
- 単同位体質量
- 72.05751488
概要
potential anti-amoebic agent; inhibits alcohol dehydrogenase 2 from Entamoeba histolytica
名称と識別子
- 優先名称
- Cyclopropanemethanol
- IUPAC
- cyclopropylmethanol
- 現地名
- シクロプロピルカルビノール
- 英語名
- Cyclopropyl carbinol
- 分子式
- C4H8O
- 分子量
- 72.11
名称と別名
CyclopropylmethanolCyclopropanemethanol2516-33-8Cyclopropyl carbinolCyclopropylcarbinolCyclopropylmethyl alcoholCyclopropanemethyl alcoholCyclopropylcarbinyl alcoholNSC-85925AQJ99GBE9FDTXSID2051922RefChem:129955
名称をさらに表示
シクロプロピルカルビノールシクロプロピルメチルアルコールヒドロキシメチルシクロプロパンシクロプロパン-1-メタノールシクロプロパンメタノールシクロプロピルメタノールシクロプロピルカルビノルシクロプロピルカルビノ-ルCYCLOPROPANEMETHANOL L シクロプロピル メタノール シクロプロパンメタノール(ヒドロキシメチル)シクロプロパンCPMOCP-CARBINOLCPC-OLCyclopropylmethaneRARECHEM AK ML 0580Cyelopropyl carbinol
DTXCID7030484219-735-5(Hydroxymethyl)cyclopropaneHydroxymethylcyclopropaneMFCD00001309cyclopropylmethan-1-olCyclopropyl-MethanolEINECS 219-735-5
データベース識別子
- CAS
2516-33-8- PubChem CID
- 75644
- DTXSID
DTXSID2051922- UNII
- AQJ99GBE9F
- EC Number
- 219-735-5
- Nikkaji
- J175I
物性
構造計算による物性補完中
- XLogP
- 0.3
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 5
- 形式電荷
- 0
- 複雑度
- 30.6
実験および物理化学的性質
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesAtomic environment
Physical Description
Liquid
Clear light yellow liquid; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- -60 °C · -60 °C
- 沸点
- 123 °C · 123 °C
- 比重(密度)
- 0.91 · 0.91
- 屈折率
- 1.43 · 1.43
- 闪点
- 35 °C · 35 °C
- 貯蔵温度
- Flammables area
- 溶解性
- クロロホルム、酢酸エチル
- 外見
- clear liquid
- 酸解離定数(Pka)
- 15.1 · 15.10±0.10(Predicted)
- 比重
- 0.89 · 0.890
- 色
- Colorless to Light yellow
- 水溶解度
- 混和性
- BRN
- 1846846 · 1846846
- InChI
- 1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2
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 (99.2%): Flammable liquid and vapor [Warning Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P330, P337+P317, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 120 reports by companies from 13 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: Cyclopropanemethanol
Cyclopropanemethanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclopropanemethanol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 17-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23682
Cyclopropanemethanol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Potentially neurotoxic effects observed in oral lethal-dose study of rats; Corrosive to rabbit skin; Histopathological changes of the heart (myocarditis with myocardial fiber necrosis) observed in 4-week inhalation study of rats at all tested concentrations (0.003 mg/L the lowest tested concentration); [EPA - TSCATS] A strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Cyclohexanol.
Hazard Classes and CategoriesFlam. Liq. 3 (99.2%)
毒性情報
Adverse Effects
化学と産業
用途と製造
Uses
Used as an intermediate for pharmaceuticals and other chemicals; [EPA - TSCATS]
Last manufactured by the Eastman Chemical Company in 1998; [EPA - TSCATS]
U.S. Production2023: <50,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pharmaceutical and Medicine Manufacturing
Cyclopropanemethanol: ACTIVE
応用分野
使用Cyclopropylmethanol used to increase selectivity of pyridyl-cinnoline phosphodiesterase 10A, inhibitors against phosphodiesterase 3 (PDE3). Also used in the synthesis of benzodiazapin-2-ones
一般的な説明Cyclopropanemethanol (Cyclopropyl carbinol, CPMO), a cycloalkanemethanol, is an anaesthetic. The coupling reaction of cyclopropanemethanol with alkynes to form substituted allylic alcohols has been reported. The microwave spectrum of CPMO has been recorded. Its rotational constants and dipole moment have been determined.
調製方法
製造方法The preparation of Cyclopropyl carbinol is as follows:A 1L three-necked flask was charged with 100 g (1mol) of methyl cyclopropanoate. 57g (1.5mol) of sodium borohydride, 500 mL of methanol, and then cooled to 2°C, 66.67g (0.5mol) of aluminum trichloride was added in batches and reacted overnight. The reaction was quenched by the addition of a saturated aqueous solution of ammonium chloride, filtered, and the filtrate was concentrated and evaporated. The product was collected in a yield of 53.49g, a yield of 74.3%.
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