トリフルオロ酢酸4-ニトロフェニル

4-Nitrophenyl trifluoroacetate

HCID 69569CAS 658-78-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIKey: JFOIBTLTZWOAIC-UHFFFAOYSA-N
分子式: C8H4F3NO4
平均分子量: 235.12 g/mol
単同位体質量: 235.00924227

名称と識別子

優先名称: 4-Nitrophenyl trifluoroacetate
IUPAC: (4-nitrophenyl) 2,2,2-trifluoroacetate
現地名: トリフルオロ酢酸4-ニトロフェニル
英語名: 4-NITROPHENYL TRIFLUOROACETATE
分子式: C8H4F3NO4
分子量: 235.12

名称と別名

4-Nitrophenyl trifluoroacetateAcetic acid, trifluoro-, 4-nitrophenyl esterTrifluoroacetic Acid 4-Nitrophenyl EsterH23CZQ62HCEINECS 211-524-6NSC 93909NSC-93909Acetic acid, 2,2,2-trifluoro-, 4-nitrophenyl esterDTXSID7060960Trifluoroacetic acid, 4-nitrophenyl esterRefChem:100120DTXCID4044660

名称をさらに表示

トリフルオロ酢酸4-ニトロフェニルトリフルオロ酢酸(4-ニトロフェニル)トリフルオロ酢酸p-ニトロフェニル4-ニトロフェニル 2,2,2-トリフルオロアセタートﾄﾘﾌﾙｵﾛ酢酸=p-ﾆﾄﾛﾌｪﾆﾙTFAONPTrifluoro-AcSAKAKI BARA'S REAGENT4-Nitrophenyltrifluoracetatp-Nitrophenyl trifuoroacetateNITROPHENYLTRIFLUOROACETATE(4-)4-Nitrophenyltrifluoroacetate99%4-Nitrophenyl trifluoroacetate 99%

211-524-6JFOIBTLTZWOAIC-UHFFFAOYSA-N658-78-64-nitrophenyl 2,2,2-trifluoroacetatep-Nitrophenyl trifluoroacetate(4-nitrophenyl) 2,2,2-trifluoroacetateTrifluoroacetic acid p-nitrophenyl esterMFCD00007324

データベース識別子

CAS: 658-78-6
PubChem CID: 69569
DTXSID: DTXSID7060960
UNII: H23CZQ62HC
EC Number: 211-524-6
Nikkaji: J205.952E

物性

構造計算による物性

XLogP: 2.6
極性表面積: 72.1 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 278

物理化学的性質

融点: 35 · 35-39 °C (lit.)
沸点: 120 °C/12 · 120 °C/12 mmHg (lit.)
比重(密度): 1.5675 · 1.5675 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: almost transparency in Methanol
外見: powder to lump to clear liquid
色: White or Colorless to Yellow
BRN: 658785 · 658785
主な用途: ペプチド合成
InChI: InChI=1S/C8H4F3NO4/c9-8(10,11)7(13)16-6-3-1-5(2-4-6)12(14)15/h1-4H
InChIKey: JFOIBTLTZWOAIC-UHFFFAOYSA-N
SMILES: C(OC1=CC=C([N+]([O-])=O)C=C1)(=O)C(F)(F)F
CAS データベース: 658 · 658-78-6(CAS DataBase Reference)
EPAの化学物質情報: 4 · Acetic acid, trifluoro-, 4-nitrophenyl ester (658-78-6)

化学的性質

化学的特性Beige crystalline

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 40 reports by companies from 3 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

F: 21
wgk: 3
tsca: TSCA listed
ridadr: 2811
hs_code: 29159000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful/Irritant/Keep Cold
safety_code: 26
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 2,2,2-trifluoro-, 4-nitrophenyl ester: INACTIVE

応用分野

使用4-Nitrophenyl Trifluoroacetate is used as a reagent for the preparation of 4-nitrophenyl active esters from acids.

調製方法

純化方法Recrystallise the ester from CHCl3/hexane [Margolis et al. J Biol Chem 253 7891 1978]. It sublimes in vacuo (m 36-38o). It is moisture sensitive. [Sakakibara & Inukai Bull Chem Soc Jpn 37 1231 1964.]