Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Pentyl chloroformate
N-PENTYL CHLOROFORMATE · pentyl carbonochloridate · oridocarbonate · AMYL CHLOROFORMATE · n-Amyl chloroformate · PENTYL CHLOROFORMATE · N-Pentilcloroformiato · n-Pentyl Chlorformate
식별자 및 물리적 특성
| CAS No. | 638-41-5 |
|---|---|
| 분자식 | C6H11ClO2 |
| 평균 분자량 | 150.6 g/mol |
| 단동위원소 질량 | 150.04475727 g/mol |
| SMILES | CCCCCOC(=O)Cl |
| InChIKey | XHRRYUDVWPPWIP-UHFFFAOYSA-N |
| PubChem CID | 69489 |
| EC No. | 211-336-4 |
| DTXSID | DTXSID0060933 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 83.1 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Physical Description | Liquid |
| 끓는 점 | 161 °C |
| 밀도 | 1,04 g/cm3 |
| 굴절률 | 1.4181 |
| 인화점 | 53 °C |
| 저장 조건 | Inert atmosphere,2-8°C |
| 용해도 | 클로로포름, 에틸아세테이트에 용해됨 |
| 물리적 상태 | 기름 |
| 색상 | 무색 |
| 용해도 | 1.213g/L at 25℃ |
| InChI | InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3 |
| InChIKey | XHRRYUDVWPPWIP-UHFFFAOYSA-N |
| SMILES | C(Cl)(OCCCCC)=O |
| LogP(분배 계수) | 3.03 |
| NIST | Carbonochloridic acid, pentyl ester(638-41-5) |
| EPA | Carbonochloridic acid, pentyl ester (638-41-5) |
안전 및 규제
| GHS 분류 | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P234, P240, P241, P242, P243, P260, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 86 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Carbonochloridic acid, pentyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Carbonochloridic acid, pentyl ester 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: 01-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19499 |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | 3277 |
| 관세 코드 | 29159000 |
| 위험 문구(R) | 10-23-34 |
| 위험 표시 | C |
| 안전 문구(S) | 26-36-45-36/37/39 |
| 위험 등급 | 6.1, 3, 8 |
용도
용도
n-Pentyl Chloroformate is a chemical reagent used in the synthesis of intermediates for Capecitabine (C175650), an antineoplastic agent. As well as used for the synthesis of other pharmaceuticals such as dabigatran etexilate (D100150), a direct thrombin inhibitor.