2-Chloro-6-fluorobenzene-1-carbothioamide

HCID 7745242

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部分構造検索類似構造を探す

基本情報

CAS: 769-05-1
標準SMILES: NC(=S)c1c(F)cccc1Cl
InChIKey: NASRTWJCHNSTFD-UHFFFAOYSA-N
分子式: C7H5ClFNS
平均分子量: 189.64 g/mol
単同位体質量: 188.9815262

名称と識別子

優先名称: 2-Chloro-6-fluorobenzene-1-carbothioamide
IUPAC: 2-chloro-6-fluorobenzenecarbothioamide
英語名: 2-Chloro-6-fluorothiobenzamide
分子式: C7H5ClFNS
分子量: 189.64

名称と別名

2-CHLORO-6-FLUOROBENZENE-1-CARBOTHIOAMIDE769-05-1RefChem:469628978-658-12-chloro-6-fluorobenzenecarbothioamide2-Chloro-6-fluorobenzothioamideC7H5ClFNSMFCD08164115SCHEMBL7915132-Chloro-6-Fluorobenzthioamide2-chloro-6-fluoro-benzthioamideNASRTWJCHNSTFD-UHFFFAOYSA-N

名称をさらに表示

2-Chloro-6-fluorothiobenzamideBenzenecarbothioamide, 2-chloro-6-fluoro-

AAA76905AKOS0026697132-chloro-6-fluoro-benzenecarbothioamideNS-01749EN300-192281G23308AS-871/43475727

データベース識別子

CAS: 769-05-1
PubChem CID: 7745242
EC Number: 978-658-1
Nikkaji: J2.059.132C

物性

構造計算による物性

XLogP: 1.1
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: 11
形式電荷: 0
複雑度: 165

物理化学的性質

融点: 60 · 60-80 °C
沸点: 280.1 · 280.1±50.0 °C(Predicted)
比重(密度): 1.434 · 1.434±0.06 g/cm3(Predicted)
酸解離定数(Pka): 11 · 11+-.0.29(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；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, 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.