Methyl cyclopent-1-ene-1-carboxylate
Methyl cyclopent-1-ene-1-carboxylate · 1-(carboxymethoxy)cyclopentadiene · Methyl 1-cyclopentenoate · 1-cyclopentene-1-carboxylate · 1-(Methoxycarbonyl)cyclopentene · Methyl 1-cyclopentenecarboxylate · Methyl cyclopent-1-enecarboxylate · METHYL CYCLOPENTENE-1-CARBOXYLATE
식별자 및 물리적 특성
| CAS No. | 25662-28-6 |
|---|---|
| 분자식 | C7H10O2 |
| 평균 분자량 | 126.15 g/mol |
| 단동위원소 질량 | 126.06807956 g/mol |
| SMILES | COC(=O)C1=CCCC1 |
| InChIKey | VTYCAXIAUKEGBQ-UHFFFAOYSA-N |
| PubChem CID | 549129 |
| EC No. | 805-986-3 |
| DTXSID | DTXSID10338442 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 147 |
| SpringerMaterials Properties | Chemical shift |
| 끓는 점 | 76-78 °C/9 mmHg (lit.) |
| 밀도 | 1.031 g/mL at 20 °C (lit.) |
| 굴절률 | n20/D 1.4660(lit.) |
| 인화점 | 135 °F |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 물리적 상태 | 결정성 분말 또는 저융점 고체 |
| 색상 | 흰색에서 연한 노란색 |
| BRN | 2040162 |
| InChI | InChI=1S/C7H10O2/c1-9-7(8)6-4-2-3-5-6/h4H,2-3,5H2,1H3 |
| InChIKey | VTYCAXIAUKEGBQ-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)CCCC=1 |
화학적 성질
Colorless liquid
안전 및 규제
| GHS 분류 | WarningH302 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (66.7%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29162090 |
| 위험 표시 | Xi |
| 안전 문구(S) | 23-24/25 |
| F 고인화성물질 | 10-23 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Methyl 1-cyclopentene-1-carboxylate may be used as starting material in the synthesis of pinnaic acid and halichlorine. It undergoes asymmetric oxidative Heck reaction with aryl boronic acids to form coupling products in the presence of chiral NHC (N-heterocyclic carbine)-palladium (II) complex.
일반 설명
Methyl 1-cyclopentene-1-carboxylate, a cyclic alkene, is a cyclopentene derivative. It participates in the synthesis of azulene derivatives by initially forming the corresponding cyclopropanol followed by oxy-Cope rearrangement.