4,4,5,5,6,6,6-ヘプタフルオロ-1-(2-チエニル)-1,3-ヘキサンジオン

1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-

HCID 68411CAS 559-94-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1
InChIKey: QHOQGOZSTQAYRH-UHFFFAOYSA-N
分子式: C10H5F7O2S
平均分子量: 322.2 g/mol
単同位体質量: 321.98984771

名称と識別子

優先名称: 1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-
IUPAC: 4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dione
現地名: 4,4,5,5,6,6,6-ヘプタフルオロ-1-(2-チエニル)-1,3-ヘキサンジオン
英語名: 4,4,5,5,6,6,6-HEPTAFLUORO-1-(2-THIENYL)-1,3-HEXANEDIONE
分子式: C10H5F7O2S
分子量: 322.2

名称と別名

4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-Perfluorobutyryl-(2-thenoyl)methaneNSC 9187RefChem:414999559-94-44,4,5,5,6,6,6-heptafluoro-1-(thiophen-2-yl)hexane-1,3-dione2-ThenoylperfluorobutyrylmethaneMFCD000470914,4,5,5,6,6,6-heptafluoro-1-(thien-2-yl)hexane-1,3-dione(Perfluorobutyryl)-2-thenoylmethaneDTXSID7060332

名称をさらに表示

4,4,5,5,6,6,6-ヘプタフルオロ-1-(2-チエニル)-1,3-ヘキサンジオン1-(2-チエニル)-4,4,5,5,6,6,6-ヘプタフルオロ-1,3-ヘキサンジオン4,4,5,5,6,6,6-ヘプタフルオロ-1-(2-チエニル)ヘキサン-1,3-ジオン4,4,5,5,6,6,6-ヘプタフルオロ-1-(チオフェン-2-イル)ヘキサン-1,3-ジオン2-2-(Heptafluorobutyryl)acetylthiophene4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-3-hexanedione4,4,5,5,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione,95%

4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dioneNSC-9187Heptafluoro-1-(2-thienyl)-1,3-hexanedioneC10H5F7O2SNSC91879XDK54AX2LSCHEMBL45977694,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)hexane-1,3-dione

データベース識別子

CAS: 559-94-4
PubChem CID: 68411
DTXSID: DTXSID7060332
UNII: 9XDK54AX2L
EC Number: 671-017-4
Nikkaji: J1.603.161E

物性

構造計算による物性

XLogP: 3.9
極性表面積: 62.4 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: 5
重原子数: 20
形式電荷: 0
複雑度: 405

物理化学的性質

融点: 214.5 °C · 214.5°C
沸点: 112 °C · 112 °C (8 mmHg)
比重(密度): 1.53 · 1.53
屈折率: 1.5005 · 1.5005-1.5025
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: liquid
酸解離定数(Pka): 5.73 · 5.73±0.46(Predicted)
色: Clear
CAS データベース: 559 · 559-94-4(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)- (559-94-4)

化学的性質

化学的特性CLEAR YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationS - indicates a substance that is identified in a final Significant New Use Rule.

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

法規制情報

Regulatory InformationS - indicates a substance that is identified in a final Significant New Use Rule.

安全データ

tsca: TSCA listed
hs_code: 2934999090
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25

化学と産業

用途と製造

Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category

General Manufacturing Information1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-: INACTIVE

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