CAS 22179-72-2 4-Fluorothiobenzamide (HCID 737223)

基本情報

CAS: 22179-72-2
標準SMILES: NC(=S)c1ccc(F)cc1
InChIKey: VQFOHZWOKJQOGO-UHFFFAOYSA-N
分子式: C7H6FNS
平均分子量: 155.19 g/mol
単同位体質量: 155.02049853

名称と識別子

優先名称: 4-Fluorothiobenzamide
IUPAC: 4-fluorobenzenecarbothioamide
現地名: 4-フルオロベンゼンカルボチオアミド
英語名: 4-Fluorothiobenzamide
分子式: C7H6FNS
分子量: 155.19

名称と別名

4-Fluorothiobenzamide22179-72-2EINECS 244-820-9DTXSID60176715RefChem:99049DTXCID3099206244-820-94-fluorobenzothioamide4-fluorobenzenecarbothioamideMFCD013132854-fluoro-1-benzenecarbothioamide4-FLUOROBENZENE-1-CARBOTHIOAMIDE

名称をさらに表示

4-フルオロチオベンズアミド4-フルオロベンゼンカルボチオアミド4-フルオロベンゾチオアミド4-フルオロチオベンズアミド, 97%BUTTPARK 62\07-42OTAVA-BB BB70203313134-Fluorothiobenzamide,99%4-Fluorothiobenzamide 97%

CHEMBL52010084-fluoro-thiobenzamideamino(4-fluorophenyl)methane-1-thioneBenzenecarbothioamide, 4-fluoro-p-fluorothiobenzamide4-fluoro(thiobenzamide)A1COO4-luorobenzenecarbothioamide

データベース識別子

CAS: 22179-72-2
PubChem CID: 737223
DTXSID: DTXSID60176715
ChEMBL: CHEMBL5201008
ChEBI: CHEBI:194797
EC Number: 244-820-9
Nikkaji: J285.453H

物性

構造計算による物性

XLogP: 1.9
極性表面積: 58.1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 130

物理化学的性質

融点: 150 °C · 150 °C
沸点: 239.5 · 239.5±42.0 °C(Predicted)
比重(密度): 1.29 · 1.290±0.06 g/cm3(Predicted)
貯蔵温度: Refrigerator (+4°C)
酸解離定数(Pka): 12.5 · 12.50±0.29(Predicted)
InChI: InChI=1S/C7H6FNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
InChIKey: VQFOHZWOKJQOGO-UHFFFAOYSA-N
SMILES: C1(C(N)=S)=CC=C(F)C=C1
CAS データベース: 22179 · 22179-72-2(CAS DataBase Reference)

化学的性質

化学的特性Yellow crystaline powder or flakes

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (84.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 46 reports by companies.；There are 4 notifications provided by 45 of 46 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.