トリフルオロ酢酸メチル

Methyl trifluoroacetate

HCID 9893CAS 431-47-0
部分構造検索類似構造を探す

基本情報

標準SMILES
COC(=O)C(F)(F)F
InChIKey
VMVNZNXAVJHNDJ-UHFFFAOYSA-N
分子式
C3H3F3O2
平均分子量
128.05 g/mol
単同位体質量
128.008514

名称と識別子

優先名称
Methyl trifluoroacetate
IUPAC
methyl 2,2,2-trifluoroacetate
現地名
トリフルオロ酢酸メチル
英語名
Methyl trifluoroacetate
分子式
C3H3F3O2
分子量
128.05

名称と別名

METHYL TRIFLUOROACETATE431-47-0methyl 2,2,2-trifluoroacetateAcetic acid, trifluoro-, methyl esterTrifluoroacetic acid methyl esterMFCD00000417Acetic acid, 2,2,2-trifluoro-, methyl estermethyltrifluoroacetateMethyl 2,2,2-trifluoroacetate; Methyl PerfluoroacetateEINECS 207-074-5methyl trifluoracetateMethyl perfluoroacetate
名称をさらに表示
トリフルオロ酢酸メチルTFAMEMethyl trifluoroacetMethyltrifluoracetatMthyl trifluoroacetateMethyletrifluoroacetateMethyltrifluoroacetate99%Methyltrifluoroacetate,97%
Methyl triflouroacetateCF3C(O)OCH3methyl2,2,2-trifluoroacetateMethyl trifluoroacetate, 99%SCHEMBL111507P6TZ5AS947SCHEMBL2256267SCHEMBL6954840

データベース識別子

CAS
431-47-0
PubChem CID
9893
DTXSID
DTXSID2059988
UNII
P6TZ5AS947
EC Number
207-074-5
Nikkaji
J196.119E

物性

構造計算による物性

XLogP
0.6
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
5
回転可能結合数
1
重原子数
8

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Esters
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesChemical shift
LogP0.6
Vapor Pressure538.0 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点
-78 °C · -78 °C
沸点
43 · 43-43.5 °C (lit.)
比重(密度)
1.273 g/mL · 1.273 g/mL at 25 °C (lit.)
蒸気圧
5.77 psi · 5.77 psi ( 20 °C)
屈折率
20 · n20/D 1.291(lit.)
闪点
19 °F · 19 °F

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (98%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 102 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 08-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/17397

Methyl trifluoroacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Sigma-Aldrich MSDS] See Ethyl trifluoroacetate.
Hazard Classes and CategoriesFlam. Liq. 2 (98%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

F
19
wgk
1
tsca
TSCA listed
ridadr
UN 2924 3/PG 2
hs_code
29159080
risk_code
11-34

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 2,2,2-trifluoro-, methyl ester: ACTIVE
応用分野 · 2 件

使用Methyl trifluoroacetate has been used as reagent for trifluoroacetylation of amines and amino acids.

一般的な説明Methyl trifluoroacetate along with cesium fluoride or cesium chloride and CuI constitutes a valuable trifluoromethylating reagent for substituting aromatic (or heteroaromatic) iodides and bromides. Adsorption of methyl trifluoroacetate on amorphous silica has been investigated. Fragmentation mechanism of generation of metastable ions from methyl trifluoroacetate has been investigated by mass analyzed ion kinetic energy spectra and ab initio molecular orbital calculations.

上流・下流製品情報

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]
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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南万兴达新材料科技有限公司0531-88064106 18253116016 · [email protected]
济南中蓝化工有限公司15169176553; 15169176553 · [email protected]

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