4,4,4-トリフルオロ-3-ヒドロキシ酪酸エチル

Ethyl 4,4,4-trifluoro-3-hydroxybutanoate

HCID 136210

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 372-30-5
標準SMILES: CCOC(=O)CC(O)C(F)(F)F
InChIKey: ZWEDFBKLJILTMC-UHFFFAOYSA-N
分子式: C6H9F3O3
平均分子量: 186.13 g/mol
単同位体質量: 186.05037863

名称と識別子

優先名称: Ethyl 4,4,4-trifluoro-3-hydroxybutanoate
IUPAC: ethyl 4,4,4-trifluoro-3-hydroxybutanoate
現地名: 4,4,4-トリフルオロ-3-ヒドロキシ酪酸エチル
英語名: Ethyl 3-hydroxy-4,4,4-trifluorobutyrate
分子式: C6H9F3O3
分子量: 186.13

名称と別名

372-30-5ethyl 4,4,4-trifluoro-3-hydroxybutanoateDTXSID70958382ethyl 3FHBRefChem:595095DTXCID00894507609-363-5Ethyl 3-hydroxy-4,4,4-trifluorobutyrateEthyl 4,4,4-Trifluoro-3-hydroxybutyrateMFCD00040842ethyl 3-hydroxy-4,4,4-trifluorobutanoate4,4,4-Trifluoro-3-hydroxybutyric Acid Ethyl Ester

名称をさらに表示

4,4,4-トリフルオロ-3-ヒドロキシ酪酸エチル3-ヒドロキシ-4,4,4-トリフルオロブタン酸エチル3-ヒドロキシ-4,4,4-トリフルオロ酪酸エチル4,4,4-トリフルオロ-3-ヒドロキシブタン酸エチル3-ヒドロキシ-4,4,4-トリフルオロ酪酸エチル, 97%エチル 4,4,4-トリフルオロ-3-ヒドロキシブタノアートTIMTEC-BB SBB001552Ethyl3-hydroxy-4,4,4Ethyl3-hydroxy-4,4,4-trifluorobutyrate97%2-ethyl-4,4,4-trifluoro-3-hydroxybutanoateEthyl 3-hydroxy-4,4,4-trifluorobutyrate 97%(R)-Ethyl-4,4,4-Trifluoro-3-hydroxybutyrate

Butanoic acid, 4,4,4-trifluoro-3-hydroxy-, ethyl esterethyl 4,4,4-trifluoro-3-hydroxy-butanoateSCHEMBL1959393-Hydroxy-4,4,4-trifluorobutanoic acid ethyl esterCS-B1752SBB001552AKOS005206879AB01831

データベース識別子

CAS: 372-30-5
PubChem CID: 136210
DTXSID: DTXSID70958382
EC Number: 609-363-5
Nikkaji: J308.983E

物性

構造計算による物性

XLogP: 0.9
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 4
重原子数: 12
形式電荷: 0
複雑度: 155

物理化学的性質

融点: 23 °C · 23°C
沸点: 90 °C · 90 °C
比重(密度): 1.259 g/cm3 · 1.259 g/cm3(Temp: 25 °C)
屈折率: 1.374 · 1.374
闪点: 90 · 90-91°C/50mm
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 11.68 · 11.68±0.20(Predicted)
外見: powder to lump
色: White to Almost white
凝固点: 24 to · 24.0 to 27.0 ℃
BRN: 1708105 · 1708105
InChI: InChI=1S/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3
InChIKey: ZWEDFBKLJILTMC-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(O)C(F)(F)F
CAS データベース: 372 · 372-30-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H225 (16.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H227 (16.7%): Combustible liquid [Warning Flammable liquids]；H315 (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 exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 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.