CAS 14533-84-7 Pentafluorophenyl Trifluoroacetate (HCID 4327891)

基本情報

CAS: 14533-84-7
標準SMILES: O=C(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
InChIKey: VCQURUZYYSOUHP-UHFFFAOYSA-N
分子式: C8F8O2
平均分子量: 280.07 g/mol
単同位体質量: 279.977055

名称と識別子

優先名称: Pentafluorophenyl Trifluoroacetate
IUPAC: (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate
現地名: トリフルオロ酢酸ペンタフルオロフェニル
英語名: Pentafluorophenyl trifluoroacetate
分子式: C8F8O2
分子量: 280.07

名称と別名

Pentafluorophenyl trifluoroacetate14533-84-7DTXSID60401978RefChem:859818DTXCID40352833629-320-4Perfluorophenyl 2,2,2-trifluoroacetateTrifluoroacetic acid pentafluorophenyl ester(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetateMFCD00134438C8F8O2pentafluorophenyltrifluoroacetate

名称をさらに表示

ペンタフルオロフェニルトリフルオロ酢酸トリフルオロ酢酸ペンタフルオロフェニルトリフルオロ酢酸ペンタフルオロフェニル, 98+%PFP-O-TFApentafluorophenyl trifloroacetateTFA-OPFPPentafluoropfenyl TrifluoroacetatePentafluorophenylTrifluoroacetate>Pentafluorophenyl trifluoroacetate 98%

Acetic acid, 2,2,2-trifluoro-, 2,3,4,5,6-pentafluorophenyl esterPentafluorphenyl trifluoracetateAcetic acid, trifluoro-, pentafluorophenyl esterAcetic acid,2,2,2-trifluoro-, 2,3,4,5,6-pentafluorophenyl esterSCHEMBL40376pentafluorophenyl trifluoracetatepentafluorphenyl trifluoroacetateCS0054

データベース識別子

CAS: 14533-84-7
PubChem CID: 4327891
DTXSID: DTXSID60401978
EC Number: 629-320-4
Nikkaji: J1.198.603J

物性

構造計算による物性

XLogP: 3.3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 10
回転可能結合数: 2
重原子数: 18
形式電荷: 0
複雑度: 303

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

融点: 4 °C · 4°C(lit.)
沸点: 122 · 122-123 °C (lit.)
比重(密度): 1.63 g/mL · 1.63 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.368(lit.)
闪点: 126 °F · 126 °F
貯蔵温度: 2 · Keep in dark place,Sealed in dry,2-8°C
外見: 油
色: 無色透明
比重: 1.63 · 1.630
水溶解度: 122.5 °Cat760mmHgで水に溶けます。 · 122.5°Cat760mmHgで水に溶けます。
BRN: 2003848 · 2003848
主な用途: ペプチド合成
InChI: InChI=1S/C8F8O2/c9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16
InChIKey: VCQURUZYYSOUHP-UHFFFAOYSA-N
SMILES: C(OC1=C(F)C(F)=C(F)C(F)=C1F)(=O)C(F)(F)F
CAS データベース: 14533 · 14533-84-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

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+P233, P403+P235, 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 CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29159000
risk_code: 10-36/37/38
消防法: 危-4-2-III
hazard_code: Xi,F
safety_code: 16-26-36
hazard_class: 3.2
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用Pentafluorophenyl trifluoroacetate can be used:In the esterification of 2′-carboxyrhodamine dye to form pentafluorophenyl ester as a single isomer.As an acylating agent and a coupling agent for the peptide-type coupling of N-substituted glycine oligomers.In the synthesis of pentafluorophenyl thiophene-3-acetate (PFPTA) by reacting with 3-thiopheneacetic acid.