4-(1,1-ジメチルエチル)-3-ヒドロキシ-2,6-ジメチルベンゼンアセトニトリル

4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrile

HCID 108756CAS 55699-10-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C(C)(C)C)c(O)c(C)c1CC#N
InChIKey: OUKJZHRCKQJXSU-UHFFFAOYSA-N
分子式: C14H19NO
平均分子量: 217.31 g/mol
単同位体質量: 217.14666423

名称と識別子

優先名称: 4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrile
IUPAC: 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile
現地名: 4-(1,1-ジメチルエチル)-3-ヒドロキシ-2,6-ジメチルベンゼンアセトニトリル
英語名: 4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile
分子式: C14H19NO
分子量: 217.31

名称と別名

4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrileEINECS 259-766-1EC 259-766-1RefChem:526808259-766-155699-10-02-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrileOxymetazoline EP Impurity E2-(4-(tert-Butyl)-3-hydroxy-2,6-dimethylphenyl)acetonitrile4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile[4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetonitrile

名称をさらに表示

4-(1,1-ジメチルエチル)-3-ヒドロキシ-2,6-ジメチルベンゼンアセトニトリル2-(4-tert-ブチル-3-ヒドロキシ-2,6-ジメチルフェニル)アセトニトリルHydroxymethazoline EP Impurity EOxymetazoline Hydrochloride Impurity EOxymetazoline hydrochloride EP impurity E3,4-TERT-BUTYL-3-HYDROXY-2,6-XYLYLACETONITRILEOxymetazoline Impurity 5（Oxymetazoline EP Impurity E）

Oxymetazoline Hydrochloride Imp. E (EP); Oxymetazoline Imp. E (EP); [4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetonitrile; Oxymetazoline Hydrochloride Impurity E; Oxymetazoline Impurity ESCHEMBL11460799DTXSID009710644-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylbenzeneacetonitrile4-TERT-BUTYL-2,6-DIMETHYL-3-HYDROXY PHENYLACETONITRILEMFCD11707218AKOS022506381AS-93744

データベース識別子

CAS: 55699-10-0
PubChem CID: 108756
DTXSID: DTXSID00971064
EC Number: 259-766-1
Nikkaji: J296.473B

物性

構造計算による物性

XLogP: 3.6
極性表面積: 44 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: 2
重原子数: 16
形式電荷: 0
複雑度: 283

物理化学的性質

融点: 125 °C · 125 °C(Solv: ethanol (64-17-5))
沸点: 341.3 · 341.3±37.0 °C(Predicted)
比重(密度): 1.018 · 1.018±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C
溶解性: Chloroform (Sparingly), Ethyl Acetate (Slightly, Heated, Sonicated)
外見: Solid
酸解離定数(Pka): 11.56 · 11.56±0.28(Predicted)
色: White to Pale Yellow
主な用途: 医薬品低分子化合物
InChI: 1S/C14H19NO/c1-9-8-12(14(3,4)5)13(16)10(2)11(9)6-7-15/h8,16H,6H2,1-5H3
InChIKey: OUKJZHRCKQJXSU-UHFFFAOYSA-N
SMILES: N#CCc1c(c(c(cc1C)C(C)(C)C)O)C

安全と法規制

GHS分類

GHS Classification · 3 件

H411 (99.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 107 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationStatus: Active Update: 30-07-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/11381

Hazard Classes and CategoriesAquatic Chronic 2 (99.1%)

安全データ

wgk: WGK 2
Hazard Classifications: Aquatic Chronic 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile is an impurity of Oxymetazoline (O876470), a vasoconstrictor used as a nasal decongestant.

上流・下流製品情報

上流原料

m-キシレン 2,6-ジメチルベンジルクロリド酢酸イソプロピル酢酸ベンジル 2-アミノ-4-ヒドロキシ酪酸

サプライヤー37 社

艾吉析科技（上海）有限公司17717235263 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]