2,2,2-トリフルオロ-N-(ヒドロキシメチル)アセトアミド

2,2,2-Trifluoro-N-(hydroxymethyl)acetamide

HCID 3084931

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 50667-69-1
標準SMILES: O=C(NCO)C(F)(F)F
InChIKey: URUWXKFAEKTWKG-UHFFFAOYSA-N
分子式: C3H4F3NO2
平均分子量: 143.06 g/mol
単同位体質量: 143.01941303

概要

N-(hydroxymethyl)trifluoroacetamide is a carboximidic acid.

名称と識別子

優先名称: 2,2,2-Trifluoro-N-(hydroxymethyl)acetamide
IUPAC: 2,2,2-trifluoro-N-(hydroxymethyl)acetamide
現地名: 2,2,2-トリフルオロ-N-(ヒドロキシメチル)アセトアミド
英語名: N-(Hydroxymethyl)trifluoroacetamide
分子式: C3H4F3NO2
分子量: 143.06

名称と別名

50667-69-12,2,2-Trifluoro-N-(hydroxymethyl)acetamideEINECS 256-698-4DTXSID90198703RefChem:440503DTXCID10121194256-698-4N-(HYDROXYMETHYL)TRIFLUOROACETAMIDEAcetamide, 2,2,2-trifluoro-N-(hydroxymethyl)-MFCD00014416N-HydroxymethyltrifluoroacetamideN-(Hydroxymethyl)-2,2,2-trifluoroacetamide

名称をさらに表示

N-(ヒドロキシメチル)-2,2,2-トリフルオロアセトアミド2,2,2-トリフルオロ-N-(ヒドロキシメチル)アセトアミドN-(ヒドロキシメチル)トリフルオロアセトアミド, 98+%N-(ヒドロキシメチル)トリフルオロアセトアミドTrifluoroacetamidomethanolN-(HYDROXYMETHYL)TRIFLUOROACETA2,2,2-Trifluoro-N-(hydroxymethyl)N-(Hydroxymethyl)trifluoroacetamide, 98+%N-(Hydroxymethyl)-2,2,2-trifluoroacetamide, (Trifluoroacetamido)methanol

SCHEMBL865925SCHEMBL865926N-Hydroxymethyl fluoroacetamideF49GM8FQ29N-hydroxymethyl trifluoroacetamideCHEBI:192837N-(hydroxymethyl)-trifluoroacetamideN-hydroxy methyl trifluoro acetamide

データベース識別子

CAS: 50667-69-1
PubChem CID: 3084931
DTXSID: DTXSID90198703
ChEBI: CHEBI:192837
UNII: F49GM8FQ29
EC Number: 256-698-4
Nikkaji: J261.587H

物性

構造計算による物性

XLogP: 0.1
極性表面積: 49.3 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 110

物理化学的性質

融点: 102 · 102-103°C
沸点: 237 ℃ · 237℃
比重(密度): 1.461 · 1.461
闪点: 97 ℃ · 97℃
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 9.79 · 9.79±0.46(Predicted)
色: White to off-white
BRN: 1859914 · 1859914
InChI: InChI=1S/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9)
InChIKey: URUWXKFAEKTWKG-UHFFFAOYSA-N
SMILES: C(NCO)(=O)C(F)(F)F

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 5 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 (100%)

安全データ

hs_code: 2924190090
risk_code: 36/37/38
safety_code: 26-36

化学と産業

応用分野

使用2,2,2-Trifluoro-N-(hydroxymethyl)acetamide is used in a process for the preparation of chlorooxotrifluoromethylphenyldihydrotriazolylbenzylpivalamide polymorphs for use as mPGES-1 inhibitors.