디사이클로프로필케톤
다이사이클로프로필케톤 · 디사이클로프로필케톤 · 다이사이클로프로필 케톤 · 디시클로프로필케톤 · DICYCLOPROPYLMETHANONE · CYCLOPROPYL KETONE · DICYLOPROPYL KETONE · BicyclopropylKetone
식별자 및 물리적 특성
| CAS No. | 1121-37-5 |
|---|---|
| 분자식 | C7H10O |
| 평균 분자량 | 110.15 g/mol |
| 단동위원소 질량 | 110.07316494 g/mol |
| SMILES | O=C(C1CC1)C1CC1 |
| InChIKey | BIPUHAHGLJKIPK-UHFFFAOYSA-N |
| PubChem CID | 70721 |
| EC No. | 214-331-5 |
| DTXSID | DTXSID70149910 |
| 현지명 | 디사이클로프로필케톤 |
화학 및 물리적 성질
| XLogP | 0.9 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 106 |
| SpringerMaterials Properties | Schoenflies notation |
| 녹는점 | 44.0-44.5 °C |
| 끓는 점 | 160-162 °C(lit.) |
| 밀도 | 0.977 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.467(lit.) |
| 인화점 | 103 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | liquid |
| 비중 | 0.957 |
| 용해도 | 물에 용해됩니다. |
| BRN | 774172 |
| 헨리 상수 | 3.1×100 mol/(m3Pa) at 25℃, Bagno et al. (1991) |
| InChI | InChI=1S/C7H10O/c8-7(5-1-2-5)6-3-4-6/h5-6H,1-4H2 |
| InChIKey | BIPUHAHGLJKIPK-UHFFFAOYSA-N |
| SMILES | C(C1CC1)(C1CC1)=O |
| NIST | Methanone, dicyclopropyl-(1121-37-5) |
화학적 성질
clear colourless to yellowish liquid
안전 및 규제
| GHS 분류 | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 103 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 1224 3/PG 3 |
| 관세 코드 | 29142900 |
| 위험 문구(R) | 10-36/37/38-20/21/22-5 |
| 위험 표시 | F,Xn |
| 안전 문구(S) | 16-36-26-3 |
| 포장분류 | III |
| 위험 등급 | 3Flam. Liq. 3 |
| 위험 참고 사항 | Harmful/Flammable |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
Dicyclopropyl Ketone is used as a reagent in the synthesis of a new class of potent and selective agonists of dimeric carbamoylguanidine-type histamine H2 receptor ligands. Also used in the preparation of chemical space analogs of PNU-282,987 and SSR180711, which have nicotinic receptor activity.
제조 및 합성 방법
제조 방법
Preparation of Dicyclopropyl ketoneReaction: To a one liter three-necked flask fitted with a reflux condenser and a metal Hershberg stirrer there was added 600 ml. of 20% sodium hydroxide and 165g . (0.9mole) of 1,7 -dichloro-4-heptanone. The mixture was refluxed for 30 minutes with vigorous stirring, then steam distilled until the characteristic odor of dicyclopropyl ketone was absent from the distillate. The distillate was then saturated with potassium carbonate, the upper layer separated and the water layer extracted once with ether. The combined organic layers were dried over potassium carbonate. after removal of the ether there was dist illed 69g. (70%) of dicyclopropyl ketone, b.p . 69° at 20 mm, nD25 1.4648-1.4654.