4-Thiobenzonitrile (HCID 585058)

名称と識別子

優先名称: 4-Thiobenzonitrile
IUPAC: 4-sulfanylbenzonitrile
英語名: 4-CYANOTHIOPHENOL
分子式: C7H5NS
分子量: 135.19

名称と別名

4-ThiobenzonitrileRefChem:527013813-133-14-mercaptobenzonitrile36801-01-14-Sulfanylbenzonitrile4-CyanothiophenolMFCD002723544-cyanobenzenethiolBenzonitrile, 4-mercapto-p-cyanothiophenol4-mercapto-benzonitrile

名称をさらに表示

JACS-36801-01-1p-Cyanobenzenethiolp-MercaptobenzonitrileBenzonitrile,4-mercapto-Benzonitrile, 4-mercapto- (9CI)

4-Sulfanylbenzonitrile #SCHEMBL487363SCHEMBL513615DTXSID60342852CS-D0524AKOS000218115FM00411SY128210

データベース識別子

CAS: 36801-01-1
PubChem CID: 585058
DTXSID: DTXSID60342852
EC Number: 813-133-1
Nikkaji: J786.492B

物性

構造計算による物性

XLogP: 2.1
極性表面積: 24.8 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: 0
重原子数: 9
形式電荷: 0
複雑度: 127

物理化学的性質

融点: 51 · 51-52℃
沸点: 264 ℃ · 264℃
比重(密度): 1.18 · 1.18
闪点: 114 ℃ · 114℃
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
溶解性: DMSO（少量）、酢酸エチル（少量）
外見: 個体
酸解離定数(Pka): 5.05 · 5.05±0.10(Predicted)
色: ホワイトからオフホワイト

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): 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 (50%): 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)

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.；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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

安全データ

hs_code: 2930909899

化学と産業

応用分野

使用4-Mercaptobenzonitrile is a building block used as a reactant in the synthesis and in vitro anti-hepatitis B virus activities of some ethyl 6-bromo-5-hydroxy-1H-indole-3-carboxylates.