4,4-ジフルオロシクロヘキサンジカルボン酸エチル

Ethyl-4,4-difluorocyclohexane carboxylate

HCID 2779138

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 178312-47-5
標準SMILES: CCOC(=O)C1CCC(F)(F)CC1
InChIKey: HZZDWLBBNSDYQM-UHFFFAOYSA-N
分子式: C9H14F2O2
平均分子量: 192.2 g/mol
単同位体質量: 192.09618613

名称と識別子

優先名称: Ethyl-4,4-difluorocyclohexane carboxylate
IUPAC: ethyl 4,4-difluorocyclohexane-1-carboxylate
現地名: 4,4-ジフルオロシクロヘキサンジカルボン酸エチル
英語名: Ethyl 4,4-difluorocyclohexanecarboxylate
分子式: C9H14F2O2
分子量: 192.2

名称と別名

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

名称をさらに表示

4,4-ジフルオロシクロヘキサンジカルボン酸エチル4,4-ジフルオロシクロヘキサンカルボン酸エチルエチル 4,4-ジフルオロシクロヘキサン-1-カルボキシラート4,4-ジフルオロシクロヘキサン-1-カルボン酸エチルEthyl 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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 182

物理化学的性質

沸点: 84 · 84-86°C/8mm
比重(密度): 1.1 · 1.10±0.1 g/cm3(Predicted)
闪点: 84 · 84-86°C/8mm
貯蔵温度: 2 · 2-8°C
外見: solid
色: Yellow
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
CAS データベース: 178312 · 178312-47-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

安全データ

hs_code: 2916200090
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT

化学と産業

応用分野

使用4,4-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.