4-ニトロフェニルサルファーペンタフルオリド

4-Nitrophenylsulfur Pentafluoride

HCID 2775740

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2613-27-6
標準SMILES: O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: AGNCKMHGYZKMLN-UHFFFAOYSA-N
分子式: C6H4F5NO2S
平均分子量: 249.16 g/mol
単同位体質量: 248.98829047

概要

See also: 1-Nitro-4-(pentafluorosulphanyl)benzene (annotation moved to).

名称と識別子

優先名称: 4-Nitrophenylsulfur Pentafluoride
IUPAC: pentafluoro-(4-nitrophenyl)-λ6-sulfane
現地名: 4-ニトロフェニルサルファーペンタフルオリド
英語名: 4-Nitrophenylsulfur pentafluoride
分子式: C6H4F5NO2S
分子量: 249.16

名称と別名

4-Nitrophenylsulfur PentafluorideDTXSID90379676RefChem:526016DTXCID90330702671-845-62613-27-64-nitrophenylsulphur pentafluorideMFCD002216191-nitro-4-(pentafluorosulfanyl)benzeneSulfur, pentafluoro(4-nitrophenyl)-, (OC-6-21)-4-(pentafluorosulfur)-nitrobenzenepentafluoro-(4-nitrophenyl)-lambda6-sulfane

名称をさらに表示

4-ニトロフェニルサルファーペンタフルオリド五ふっ化4-ニトロフェニル硫黄BUTTPARK 19\10-044-(Pentafluorothio)nitrobenzene6. 4-Nitropentafluorothiophenol-4-Nitrophenylsufur Pentafluroride4-NITROBENZENESULFURPENTAFLUORIDESULFUR, PENTAFLUORO(4-NITROPHENYL)-

4-Nitrobenzenesulphur pentafluoridePentafluoro(4-nitrophenyl)-l6-sulfanep-nitro(pentafluorosulfanyl)benzene4-Nitrophenylsulfurpentafluoride4-NitrophenylsulfuSCHEMBL816323SBB055099AKOS005255114

データベース識別子

CAS: 2613-27-6
PubChem CID: 2775740
DTXSID: DTXSID90379676
EC Number: 671-845-6
Nikkaji: J1.198.930F

物性

構造計算による物性

XLogP: 5.1
極性表面積: 46.8 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: 0
重原子数: 15
形式電荷: 0
複雑度: 274

物理化学的性質

融点: 38 °C · 38 °C
沸点: 76 · 76-77°C 12mm
屈折率: 1.4729 · 1.4729
闪点: 76 · 76-77°C/12mm
貯蔵温度: 2 · 2-8°C, stored under nitrogen
水溶解度: Insoluble in water
溶解性: Soluble in acetonitrile
外見: powder to lump to clear liquid
色: White or Colorless to Yellow
BRN: 1986023 · 1986023
Henry's Law Constant: 1.6 · 1.6×10-1 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14/h1-4H
InChIKey: AGNCKMHGYZKMLN-UHFFFAOYSA-N
SMILES: C1(=CC=C([N+]([O-])=O)C=C1)S(F)(F)(F)(F)F
CAS データベース: 2613 · 2613-27-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 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 CategoriesAcute Tox. 3 (100%)

安全データ

tsca: No
ridadr: 3261
hs_code: 2929900090
risk_code: 34
hazard_code: Xi,T
hazard_note: Toxic/Irritant
safety_code: 26-36/37/39-45
hazard_class: 6.1
packing_group: III

化学と産業

応用分野 · 1 件

使用4-Nitrophenylsulfur Pentafluoride is a halogenated heterocyclic compound that can be used in oxidative fluorination reactions of fluorine, organic synthesis (e.g., synthesis of 4-aminophenylsulfur pentafluoride and fluorine-containing indole analogues).