2-ヒドロキシ-4-(メチルチオ)ブタンニトリル

Butanenitrile, 2-hydroxy-4-(methylthio)-

HCID 87302CAS 17773-41-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CSCCC(O)C#N
InChIKey: VWWOJJANXYSACS-UHFFFAOYSA-N
分子式: C5H9NOS
平均分子量: 131.2 g/mol
単同位体質量: 131.04048508

名称と識別子

優先名称: Butanenitrile, 2-hydroxy-4-(methylthio)-
IUPAC: 2-hydroxy-4-methylsulfanylbutanenitrile
現地名: 2-ヒドロキシ-4-(メチルチオ)ブタンニトリル
英語名: 2-hydroxy-4-(methylthio)butyronitrile
分子式: C5H9NOS
分子量: 131.2

名称と別名

17773-41-02-Hydroxy-4-(methylthio)butanenitrileButanenitrile, 2-hydroxy-4-(methylthio)-MHA NitrileMethylthiopropionic cyanohydrinCP 4517EINECS 241-756-32-Hydroxy-4-(methylmercapto)butyronitrileDTXSID80884986EC 241-756-3RefChem:122067DTXCID301024400

名称をさらに表示

2-ヒドロキシ-4-(メチルチオ)ブタンニトリル2-ヒドロキシ-4-メチルチオブチロニトリル2-ヒドロキシ-4-(メチルスルファニル)ブタンニトリル2-Hydroxy-4-(methylmercapto)-butyronitrile

2-Hydroxy-4-(methylthio)butyronitrile2-hydroxy-4-methylsulfanylbutanenitrileMFCD007984482-hydroxy-4-(methylthio) butyronitrile2-HYDROXY-4-(METHYLSULFANYL)BUTANENITRILE2-hydroxy-4-methylthiobutyronitrileSCHEMBL242734Adenosyl Methionine Impurity 11

データベース識別子

CAS: 17773-41-0
PubChem CID: 87302
DTXSID: DTXSID80884986
EC Number: 241-756-3
Nikkaji: J27.742H

物性

構造計算による物性

XLogP: 0.4
極性表面積: 69.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 95

物理化学的性質

沸点: 279.6 · 279.6±25.0 °C(Predicted)
比重(密度): 1.128 · 1.128±0.06 g/cm3(Predicted)
蒸気圧: 0.075 Pa · 0.075Pa at 24.85℃
酸解離定数(Pka): 11.01 · 11.01±0.20(Predicted)
水溶解度: 110 g/L · 110g/L at 25℃
LogP: -0.62 at · -0.62 at 20℃
EPAの化学物質情報: 2 · Butanenitrile, 2-hydroxy-4-(methylthio)- (17773-41-0)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H300+H330 (100%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]；H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H401 (100%): Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]；H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P304+P340, P305+P351+P338, P316, P320, P321, P330, P337+P317, P391, 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.

危険有害性情報

Regulatory InformationStatus: Active Update: 06-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10238

Hazard Classes and CategoriesAcute Tox. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 2 (100%)；Aquatic Chronic 2 (100%)

法規制情報

Regulatory InformationStatus: Active Update: 06-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10238

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing InformationButanenitrile, 2-hydroxy-4-(methylthio)-: ACTIVE

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