에틸4,4-다이플루오로사이클로헥산카복실레이트

Ethyl-4,4-difluorocyclohexane carboxylate

HCID 2779138

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 178312-47-5
표준 SMILES: CCOC(=O)C1CCC(F)(F)CC1
InChIKey: HZZDWLBBNSDYQM-UHFFFAOYSA-N
분자식: C9H14F2O2
평균 분자량: 192.2 g/mol
단동위원소 질량: 192.09618613

이름 및 식별자

우선 이름: Ethyl-4,4-difluorocyclohexane carboxylate
IUPAC: ethyl 4,4-difluorocyclohexane-1-carboxylate
현지명: 에틸4,4-다이플루오로사이클로헥산카복실레이트
영어명: Ethyl 4,4-difluorocyclohexanecarboxylate
분자식: C9H14F2O2
분자량: 192.2

이름 및 동의어

cyclohexanecarboxylic acid, 4,4-difluoro-, ethyl esterethyl-4,4-difluorocyclohexane carboxylateRefChem:596534674-534-3Ethyl 4,4-difluorocyclohexanecarboxylate178312-47-5Ethyl 4,4-difluorocyclohexane-1-carboxylateMFCD03788494ethyl 4,4-difluorocyclohexane carboxylateC9H14F2O24,4-difluorocyclohexanecarboxylic acid ethyl esterETHYL4,4-DIFLUOROCYCLOHEXANECARBOXYLATE

이름 더 보기

에틸4,4-다이플루오로사이클로헥산카복실레이트Ethyl 4,4-dilfuorocyclohexanecarboxylateEthyl 4,4-difluorocyclohexanedicarboxylate4,4-Difluoro-1-(ethoxycarbonyl)cyclohexane1-ethyl-4,4-difluoro-1-cyclohexanecarboxylateCyclohexanecarboxylic acid, 4,4-difluoro-, ethyl ester (9CI)

ethyl-4,4,4-Difluoro-cyclohexanecarboxylic acid ethyl esterSCHEMBL103276Q6RFS8V243DTXSID20381287SBB0540384-carbethoxy-1,1-difluorocyclohexane1-carboethoxy-4,4-difluorocyclohexane

데이터베이스 식별자

CAS: 178312-47-5
PubChem CID: 2779138
DTXSID: DTXSID20381287
UNII: Q6RFS8V243
EC Number: 674-534-3
Nikkaji: J2.191.564E

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 182

물리화학적 성질

끓는 점: 84 · 84-86°C/8mm
밀도: 1.1 · 1.10±0.1 g/cm3(Predicted)
인화점: 84 · 84-86°C/8mm
저장 조건: 2 · 2-8°C
물리적 상태: 고체
색상: 노란색
InChI: InChI=1S/C9H14F2O2/c1-2-13-8(12)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3
InChIKey: HZZDWLBBNSDYQM-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)CCC(F)(F)CC1

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

HS 번호: 2916200090
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도4,4-Difluorocyclohexanecarboxylic Acid Ethyl Ester is used as a reactant in the preparation of antiretroviral drug Maraviroc (M193000), which is CCR-5 receptor antagonist used for the treatment of HIV.