CAS 880-78-4 Pentafluoronitrobenzene (HCID 70154)

基本情報

CAS: 880-78-4
標準SMILES: O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F
InChIKey: INUOFQAJCYUOJR-UHFFFAOYSA-N
分子式: C6F5NO2
平均分子量: 213.06 g/mol
単同位体質量: 212.98491934

名称と識別子

優先名称: Pentafluoronitrobenzene
IUPAC: 1,2,3,4,5-pentafluoro-6-nitrobenzene
現地名: ペンタフルオロニトロベンゼン
英語名: Pentafluoronitrobenzene
分子式: C6F5NO2
分子量: 213.06

名称と別名

Pentafluoronitrobenzene880-78-41,2,3,4,5-Pentafluoro-6-nitrobenzeneNitropentafluorobenzeneEINECS 212-915-4DTXSID90236755RefChem:171370DTXCID20159246212-915-4INUOFQAJCYUOJR-UHFFFAOYSA-N2,3,4,5,6-PentafluoronitrobenzeneBenzene, pentafluoronitro-

名称をさらに表示

ペンタフルオロニトロベンゼン1,2,3,4,5-ペンタフルオロ-6-ニトロベンゼン2,3,4,5,6-ペンタフルオロ-1-ニトロベンゼン1-ニトロ-2,3,4,5,6-ペンタフルオロベンゼンニトロペンタフルオロベンゼン1-ニトロペンタフルオロベンゼンPENTAFLUORONITROBENZperfluoronitrobenzenebenzene,pentafluoronitro-1-NitropentafluorobenzenePentafluoronitrobenzene>Pentafluoronitrobenzene 98%Pentafluoronitrobenzene,98%

MFCD000070491,2,3,4,5-pentafluoro-6-nitro-benzeneH2E9EAQ44SPentafluoronitrobenzene, 98%2,3,4,5,6-pentafluoro-1-nitrobenzeneP1228EN300-258691,2,3,4,5-Pentafluoro-6-nitrobenzenetrobenzene

データベース識別子

CAS: 880-78-4
PubChem CID: 70154
DTXSID: DTXSID90236755
UNII: H2E9EAQ44S
EC Number: 212-915-4
Nikkaji: J195.175K

物性

構造計算による物性

XLogP: 2.3
極性表面積: 45.8 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: 14
形式電荷: 0
複雑度: 219

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: -22.65 °C · -22.65°C
沸点: 158 · 158-161 °C(lit.)
比重(密度): 1.656 g/mL · 1.656 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.447(lit.)
闪点: 195 °F · 195 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Yellow
InChI: 1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChIKey: INUOFQAJCYUOJR-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1c(F)c(F)c(F)c(F)c1F
CAS データベース: 880 · 880-78-4(CAS DataBase Reference)

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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBenzene, pentafluoronitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29049090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
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

応用分野 · 2 件

使用Pentafluoronitrobenzene has been used in the preparation of p-azidotetrafluoroaniline, a new photoaffinity reagent.

一般的な説明Electron attachment to pentafluoronitrobenzene has been studied in the energy range 0-16eV by means of a crossed electron-molecular beam experiment with mass spectrometric detection of the anions. The electroreduction of pentafluoronitrobenzene in dimethylformamide solution results in the formation of the dimer, octafluoro-4,4′-dinitro-biphenyl.