4-(ペンタフルオロチオ)フェノール

4-Hydroxyphenylsulfur pentafluoride

HCID 2779203

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 774-94-7
標準SMILES: Oc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: XHJLGVIUMCBMHL-UHFFFAOYSA-N
分子式: C6H5F5OS
平均分子量: 220.16 g/mol
単同位体質量: 219.99812688

名称と識別子

優先名称: 4-Hydroxyphenylsulfur pentafluoride
IUPAC: 4-(pentafluoro-λ6-sulfanyl)phenol
現地名: 4-(ペンタフルオロチオ)フェノール
英語名: 4-(Pentafluorosulfanyl)phenol
分子式: C6H5F5OS
分子量: 220.16

名称と別名

4-Hydroxyphenylsulfur pentafluorideRefChem:524068689-990-9774-94-74-(Pentafluorothio)phenol4-(PENTAFLUOROSULFANYL)PHENOL4-Hydroxyphenylsulphur pentafluoride4-(pentafluoro-lambda6-sulfanyl)phenol4-(Pentafluorosulfur)phenolMFCD03788516Sulfur,pentafluoro(4-hydroxyphenyl)-, (OC-6-21)- (9CI)4-(Pentafluoro-lambda~6~-sulfanyl)phenol

名称をさらに表示

4-(ペンタフルオロチオ)フェノール4-(pentafluoro-4-Pentafluorosulfur phenol4-HydroxyphenylsulphurpentafluoridePENTAFLUORO-(4-HYDROXYPHENYL)-SULFUR4-(pentafluoro-λsup6sup-sulfanyl)phenolSulfur, pentafluoro(4-hydroxyphenyl)-, (OC-6-21)-

4-PentafluorosulfanylphenolSCHEMBL50457SCHEMBL5178774-(pentafluoro--sulfanyl)phenolDTXSID70381318XHJLGVIUMCBMHL-UHFFFAOYSA-N4-(pentafluoro-l6-sulfaneyl)phenolp-hydroxyphenyl sulfur pentafluoride

データベース識別子

CAS: 774-94-7
PubChem CID: 2779203
DTXSID: DTXSID70381318
EC Number: 689-990-9
Nikkaji: J2.774.196G

物性

構造計算による物性

XLogP: 4.8
極性表面積: 21.2 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 200

物理化学的性質

融点: 104 · 104-105 °C
酸解離定数(Pka): 8.08 · 8.08±0.13(Predicted)
Henry's Law Constant: 4 · 4.0×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, 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 2 reports by companies from 2 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. 4 (50%)

安全データ

hs_code: 2930909899
hazard_code: Xi
hazard_note: Irritant

化学と産業

応用分野 · 1 件

使用Synthesis of hexylamides using fluorine derivatives as intermediate active esters. Various non-metallic derivatives of pentafluorothiophenol, containing sulfur bonded to boron, carbon, silicon, germanium, phosphorus, arsenic, antimony, sulfur, and chlorine, can be prepared.