Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-사이클로펜틸페놀
2-사이클로펜틸페놀 · Phenol, 2-cyclopentyl- · NSC 407789 · o-Cyclopentylphenol · 2-CYCLOPENTYLPHENOL · 2-Cyclophentyl Phenol · Phenol, o-cyclopentyl- · 2-Cyclopentylphenol, 98+%
식별자 및 물리적 특성
| CAS No. | 1518-84-9 |
|---|---|
| 분자식 | C11H14O |
| 평균 분자량 | 162.23 g/mol |
| 단동위원소 질량 | 162.10446507 g/mol |
| SMILES | Oc1ccccc1C1CCCC1 |
| InChIKey | JHEKSKQMOBLXQS-UHFFFAOYSA-N |
| PubChem CID | 80285 |
| ChEMBL | CHEMBL111194 |
| ChEBI | CHEBI:167798 |
| EC No. | 216-179-5 |
| DTXSID | DTXSID20164875 |
| 현지명 | 2-사이클로펜틸페놀 |
화학 및 물리적 성질
| XLogP | 3.6 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 138 |
| 녹는점 | 34-35 °C(lit.) |
| 끓는 점 | 148-150 °C18 mm Hg(lit.) |
| 밀도 | 0.9411 (rough estimate) |
| 굴절률 | n20/D 1.555(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 10.51±0.30(Predicted) |
| 물리적 상태 | 액체 |
| 색상 | 무색~담황색 투명 |
| InChI | 1S/C11H14O/c12-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2 |
| InChIKey | JHEKSKQMOBLXQS-UHFFFAOYSA-N |
| SMILES | Oc1ccccc1C2CCCC2 |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29071990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Cyclopentylphenol has been used in the synthesis of:optically active (S)-penbutolol (antihypertensive drug) via Sharpless asymmetric dihydroxylation(S)-1-(2,3-epoxypropoxy)-2-chloro-5-methyl-benzene