Pentyl chloroformate (HCID 69489)

이름 및 식별자

우선 이름: Pentyl chloroformate
IUPAC: pentyl carbonochloridate
영어명: Pentyl chloroformate
분자식: C6H11ClO2
분자량: 150.6

이름 및 동의어

Pentyl chloroformateCarbonochloridic acid, pentyl esterNSC 7913EINECS 211-336-4DTXSID0060933RefChem:171512DTXCID5044108211-336-4XHRRYUDVWPPWIP-UHFFFAOYSA-N638-41-5Amyl chloroformatepentyl carbonochloridate

이름 더 보기

oridocarbonaten-Amyl chloroformateN-Pentilcloroformiaton-Pentyl ChlorformateAmyl Chloroformate >Pentyl chloridocarbonate

Chloroformic acid amyl estern-pentyl chloroformateChloroformic Acid n-Amyl EsterFormic acid, chloro-, pentyl esterChloroformic Acid Pentyl Estercarbonochloridic acid pentyl esterMFCD00058933UF9VZ2UV69

데이터베이스 식별자

CAS: 638-41-5
PubChem CID: 69489
DTXSID: DTXSID0060933
UNII: UF9VZ2UV69
EC Number: 211-336-4
Nikkaji: J122.123J

물성

구조 계산 물성

XLogP: 3
극성 표면적: 26.3 Å²
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

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionLiquid

물리화학적 성질

끓는 점: 161 °C · 161 °C
밀도: 1 · 1,04 g/cm3
굴절률: 1.4181 · 1.4181
인화점: 53 °C · 53 °C
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 클로로포름, 에틸아세테이트에 용해됨
물리적 상태: 기름
색상: 무색
수용성: 1.213 g/L · 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: 3.03 · 3.03
NIST: Carbonochloridic acid, pentyl ester(638-41-5)
EPA: Carbonochloridic acid, pentyl ester (638-41-5)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (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.

유해성 정보

Regulatory Information · 2건

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 CategoriesFlam. Liq. 3 (100%)

안전 데이터

tsca: TSCA listed
ridadr: 3277
HS 번호: 29159000
risk_code: 10-23-34
hazard_code: C
safety_code: 26-36-45-36/37/39
위험 등급: 6.1, 3, 8

화학 및 산업

용도 및 제조

U.S. Production2023: 254,761 lb

Consumer UsesIntermediate

Industry UsesIntermediate

General Manufacturing Information · 2건

All Other Chemical Product and Preparation Manufacturing

Carbonochloridic acid, pentyl ester: ACTIVE

응용 분야 · 1건

용도n-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.