2,2,2-Trifluoroethanol (HCID 6409)

概要

2,2,2-trifluoroethanol is a fluoroalcohol. It is functionally related to an ethanol.

名称と識別子

優先名称: 2,2,2-Trifluoroethanol
IUPAC: 2,2,2-trifluoroethanol
現地名: 2,2,2-トリフルオロエタノール
英語名: 2,2,2-Trifluoroethanol
分子式: C2H3F3O
分子量: 100.04

名称と別名

2,2,2-TRIFLUOROETHANOL75-89-8TrifluoroethanolEthanol, 2,2,2-trifluoro-2,2,2-Trifluoroethyl alcoholTrifluoroethyl alcoholFluorinol 85DTXSID0021751beta,beta,beta-Trifluoroethyl alcohol8T8I76KYF1NSC-451DTXCID401751

名称をさらに表示

2,2,2-トリフルオロエタノールトリフルオロエタノール2,2,2-トリフルオロエタン-1-オール2,2,2-トリフルオロエチルアルコール2,2,2-トリフルオロエタノ-ル1H,1H-トリフルオロエタノール2,2,2‐トリフルオロエタノール2,2,2-トリフルオロエタノール ELUENT ADDITIVE FOR LC-MS2,2,2-トリフルオロエタノール REAGENTPLUS,≥99%TFEA2,2,2-Trifluorethanol2,2,2-TrifluoroethanTrifluoro Ethanol(L)2,2,2-TRIFLUROETHANOLTFETOH

CHEBI:42330Alcohol, TrifluoroethylRefChem:191590200-913-62,2,2-Trifluoroethan-1-OlTFECF3CH2OHNSC 451

データベース識別子

CAS: 75-89-8
PubChem CID: 6409
DTXSID: DTXSID0021751
ChEMBL: CHEMBL116675
ChEBI: CHEBI:42330
UNII: 8T8I76KYF1
EC Number: 200-913-6
Nikkaji: J2.396E

物性

構造計算による物性

XLogP: 0.4
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 6
形式電荷: 0
複雑度: 38.5

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Alcohols

PFAS · 3 件

PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

PFAS -> F-telomer alcohols (FTOH)

PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesSchoenflies notation

LogP0.32

Density1.288 @25 °C

物理化学的性質

融点: 44 °C · −44 °C(lit.)
沸点: 77 · 77-80 °C(lit.)
比重(密度): 1.391 g/mL · 1.391 g/mL at 20 °C
蒸気密度: 3.5 · 3.5 (vs air)
蒸気圧: 70 mm · 70 mm Hg ( 25 °C)
屈折率: 20 · n20/D 1.3(lit.)
闪点: 85 °F · 85 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: soluble in Chloroform, Methanol
酸解離定数(Pka): 12.4 · 12.4(at 25℃)
外見: 液体
色: 無色透明
比重: 1.373 · 1.373
臭い (Odor): アルコール臭
PH: 7 · 7
由来生物: goat
爆発限界(explosive limit): 8.4 · 8.4-28.8%(V)
水溶解度: 水、エーテル、ケトン、アルコール、クロロホルムと混和します。
Merck: 14 · 14,9682
BRN: 1733203 · 1733203
Henry's Law Constant: 4.7 · 4.7×10-1 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
Dielectric constant: 8.55 · 8.5500000000000007
安定性: 安定。可燃性 - 幅広い爆発限界に注意してください。湿気に敏感。強力な酸化剤、強酸、ナトリウム、カリウムとは相容れない。
主な用途: 試料調製
InChI: 1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
InChIKey: RHQDFWAXVIIEBN-UHFFFAOYSA-N
SMILES: OCC(F)(F)F
CAS データベース: 75 · 75-89-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · Ethanol, 2,2,2-trifluoro-(75-89-8)
EPAの化学物質情報: 2 · 2,2,2-Trifluoroethanol (75-89-8)

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.6% (1 of 169) of reports.

Danger

H226 (99.4%): Flammable liquid and vapor [Warning Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 169 reports by companies from 27 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

危険有害性情報

Regulatory Information · 4 件

Chemical: Ethanol, 2,2,2-trifluoro-

Ethanol, 2,2,2-trifluoro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanol, 2,2,2-trifluoro- 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: 10-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13741

2,2,2-Trifluoroethanol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

A skin irritant; Corrosive to eyes; [eChemPortal: ERMA] An irritant; Causes CNS depression in high-dose animal studies; [MSDSonline] In a 4-week inhalation study of rats exposed at 50 ppm, decreased testicular weight and hypospermatogenesis were observed. No adverse effects were observed in rats exposed to 10 ppm. A cluster of 5 exposed workers were reported to have smaller testicles. [AIHA]

Hazard Classes and Categories · 2 件

Flam. Liq. 3 (99.4%)

Flammable liquids - Category 3

安全と保護具

Protective Action Criteria (PAC) · 3 件

0.90 [ppm]

5.8 [ppm]

35 [ppm]

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

Toxicity DataLC50 (rat) = 470 ppm/6h

安全データ

wgk: 1
tsca: TSCA listed
rtecs: KM5250000
ridadr: UN 1986 3/PG 3
毒性: LD50 orally in Rabbit: 240 mg/kg LD50 dermal Rat 1680 mg/kg
hs_code: 29055910
risk_code: 10-20/21/22-37/38-41-62-38-36/37/38
化審法: (9)-905
消防法: 危-4-2-III
hazard_code: Xn,T,F
hazard_note: Flammable/Toxic
safety_code: 26-36-39-45-36/37/39-16
hazard_class: 3
packing_group: III
自然発火温度: ~896 °F
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 3 OralEye Dam. 1Flam. Liq. 3Repr. 1BSTOT RE 2 Inhalation
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

Uses · 2 件

Used in organic synthesis (anesthetics, pharmaceuticals, and agrochemicals), in polymerizations, as a cleaning solvent, as a working fluid in Rankine-cycle engines, as an eluent in HPLC separations, and as an alternative to CFCs; [Merck Index]

Metal Degreasing [Category: Clean]

U.S. Production2023: 75,000 - <500,000 lb

Industry UsesSolvent

Use ClassificationPFAS -> F-telomer alcohols (FTOH)

General Manufacturing Information · 2 件

Pharmaceutical and Medicine Manufacturing

Ethanol, 2,2,2-trifluoro-: ACTIVE

応用分野

用途溶剤,医薬?農薬中間体,触媒

使用2,2,2-Trifluoroethanol (Trifluoroethyl alcohol, TFE) is used to study the conformational states of proteins and the folding refolding processes of proteins.

調製方法

純化方法Dry it with CaSO4 and a little NaHCO3 (to remove traces of acid) and distil it. Highly TOXIC vapour. [Beilstein 1 IV 1370.]

上流・下流製品情報

上流原料

トリフルオロジアゾエタン Benzene, [(2,2,2-trifluoroethoxy)methyl]-4-(prop-1-en-2-yl)phenyl acetate

下流製品

6-(2,2,2-トリフルオロエトキシ)ニコチン酸 3,3,3-トリフルオロプロピオン酸 2-(2,2,2-Trifluoroethoxy)pyridine-3-carboxylic acid トリフルオロアセトアルデヒドアセタールりん酸トリス(2,2,2-トリフルオロエチル)イソフルラン 2-クロロメチル-3-メチル-4-(2,2,2-トリフルオロエトキシ)ピリジン塩酸塩塩化物 1,1,1,2-テトラフルオロエタン 1,1,1-トリフルオロ-2-クロロエタン 1-ペンテン-3-イン 1,3,2-Dioxaphospholane, 2-(2,2,2-trifluoroethoxy)-, 2-oxide 2-ヒドロキシ-1,3,2-ジオキサホスホラン2-オキシド

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

2,2,2-トリフルオロエタノール

基本情報

概要