2-メチルプロパンチオアミド

2-Methylpropanethioamide

HCID 10909507

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 13515-65-6
標準SMILES: CC(C)C(N)=S
InChIKey: NPCLRBQYESMUPD-UHFFFAOYSA-N
分子式: C4H9NS
平均分子量: 103.19 g/mol
単同位体質量: 103.04557046

名称と識別子

優先名称: 2-Methylpropanethioamide
IUPAC: 2-methylpropanethioamide
現地名: 2-メチルプロパンチオアミド
英語名: 2-Methylpropanethioamide
分子式: C4H9NS
分子量: 103.19

名称と別名

2-methylpropanethioamide13515-65-6DTXSID10447922RefChem:263950DTXCID10398743815-748-0ThioisobutyramideMFCD07369538ISOBUTYRTHIOAMIDEIsopropyl Thioamide2-methylpropaneothioamide2-methylpropane-thioamide

名称をさらに表示

2-メチルプロパンチオアミドPropanethioamide,2-methyl-2-Methylpropanethioamide - [M3101]Thioisobutyramide, 2-Methylpropanethioamide]

SCHEMBL442109SCHEMBL8307401SCHEMBL10331901NPCLRBQYESMUPD-UHFFFAOYSA-NALBB-031241AKOS000149014AB32169CS-W011304

データベース識別子

CAS: 13515-65-6
PubChem CID: 10909507
DTXSID: DTXSID10447922
EC Number: 815-748-0
Nikkaji: J1.639.499H

物性

構造計算による物性

XLogP: 0.8
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: 1
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 58

物理化学的性質

融点: 45 · 45-48℃
沸点: 203 · 203-205 °C(Press: 30 Torr)
比重(密度): 0.995 · 0.995±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
溶解性: クロロホルム
酸解離定数(Pka): 13.19 · 13.19±0.29(Predicted)
外見: 個体
色: 白色結晶
InChI: InChI=1S/C4H9NS/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
InChIKey: NPCLRBQYESMUPD-UHFFFAOYSA-N
SMILES: C(N)(=S)C(C)C
CAS データベース: 13515 · 13515-65-6

化学的性質

化学的特性White Crystalline Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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.