P-(メチルチオ)フェニルアセトニトリル

2-(4-(Methylthio)phenyl)acetonitrile

HCID 2760087

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 38746-92-8
標準SMILES: CSc1ccc(CC#N)cc1
InChIKey: BBPATOFBGJZMJM-UHFFFAOYSA-N
分子式: C9H9NS
平均分子量: 163.24 g/mol
単同位体質量: 163.04557029

名称と識別子

優先名称: 2-(4-(Methylthio)phenyl)acetonitrile
IUPAC: 2-(4-methylsulfanylphenyl)acetonitrile
現地名: P-(メチルチオ)フェニルアセトニトリル
英語名: p-(Methylthio)phenylacetonitrile
分子式: C9H9NS
分子量: 163.24

名称と別名

2-(4-(methylthio)phenyl)acetonitrile2-[4-(methylthio)phenyl]acetonitrileRefChem:456538609-576-338746-92-84-(Methylthio)phenylacetonitrileP-(Methylthio)Phenylacetonitrile2-[4-(methylsulfanyl)phenyl]acetonitrile2-(4-methylsulfanylphenyl)acetonitrileBenzeneacetonitrile, 4-(methylthio)-MFCD01310834[4-(methylsulfanyl)phenyl]acetonitrile

名称をさらに表示

P-(メチルチオ)フェニルアセトニトリルEtoricoxib Impurity 804-(Methylthio)phenylacetonitrile(38746-92-8)

4-(methylthio)benzyl cyanidep-methylthiophenylacetonitrileSCHEMBL3272193DTXSID10375019BBPATOFBGJZMJM-UHFFFAOYSA-N2-(4-methylthiophenyl)ethanenitrile4-(Methylthio)phenylacetonitrile,98%AKOS006345694

データベース識別子

CAS: 38746-92-8
PubChem CID: 2760087
DTXSID: DTXSID10375019
EC Number: 609-576-3
Nikkaji: J336.400C

物性

構造計算による物性

XLogP: 2.4
極性表面積: 49.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 150

物理化学的性質

融点: 42 · 42-43°C
沸点: 120.5 · 120.5-127.5 °C(Press: 1 Torr)
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
InChI: InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey: BBPATOFBGJZMJM-UHFFFAOYSA-N
SMILES: C1(CC#N)=CC=C(SC)C=C1

化学的性質

化学的特性White to pale yellow solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.