4-ピリジルアセトニトリル一塩酸塩

4-Pyridylacetonitrile hydrochloride

HCID 12396608

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 92333-25-0
標準SMILES: Cl.N#CCc1ccncc1
InChIKey: UBYQSEXKPQZPCN-UHFFFAOYSA-N
分子式: C7H7ClN2
平均分子量: 154.6 g/mol
単同位体質量: 154.0297759

名称と識別子

優先名称: 4-Pyridylacetonitrile hydrochloride
IUPAC: 2-pyridin-4-ylacetonitrile;hydrochloride
現地名: 4-ピリジルアセトニトリル一塩酸塩
英語名: 4-Pyridylacetonitrile hydrochloride
分子式: C7H7ClN2
分子量: 154.6

名称と別名

4-Pyridylacetonitrile hydrochlorideRefChem:526657626-745-792333-25-02-(pyridin-4-yl)acetonitrile hydrochloride4-Pyridylacetonitrile HCl4-Pyridyl acetonitrile Hydrochloride4-Pyridineacetonitrile hydrochlorideMFCD000128252-(4-Pyridyl)acetonitrile hydrochloridePyridine-4-acetonitrile hydrochloride2-pyridin-4-ylacetonitrile;hydrochloride

名称をさらに表示

4-ピリジルアセトニトリル一塩酸塩4-ピリジンアセトニトリル塩酸塩4-ピリジルアセトニトリル塩酸塩4-ピリジンアセトニトリル塩酸塩, 98%4-Pyridylacetonitril4-PyridineacetonitriLpyridine-4-acetonitrilePyridine-4-acetonitrileHClPyridin-4-yl-acetonitrile HCl4-Pyridylacetonitrile HCl Salt4-Cyanomethylpyridine hydrochloride

SCHEMBL192204-Pyridineacetonitrile, hydrochloride (1:1)(Pyridin-4-yl)acetonitrile--hydrogen chloride (1/1)4-pyridineacetonitrilehcl4-pyridylacetonitrile hyclorchloride4-Pyridineacetonitrile, monohydrochloride4-pyridy lacetonitrile hyclorchloride4-cyanomethylpyridine monohydrochloride

データベース識別子

CAS: 92333-25-0
PubChem CID: 12396608
DTXSID: DTXSID20496264
EC Number: 626-745-7

物性

構造計算による物性

極性表面積: 36.7 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: 10
形式電荷: 0
複雑度: 116

物理化学的性質

融点: 267 °C · 267 °C (dec.)(lit.)
沸点: 254.24 °C · 254.24°C (rough estimate)
比重(密度): 1.2281 · 1.2281 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: 2 · 2-8°C
外見: solid
InChI: 1S/C7H6N2.ClH/c8-4-1-7-2-5-9-6-3-7;/h2-3,5-6H,1H2;1H
InChIKey: UBYQSEXKPQZPCN-UHFFFAOYSA-N
SMILES: Cl[H].N#CCc1ccncc1
CAS データベース: 92333 · 92333-25-0(CAS DataBase Reference)

化学的性質

化学的特性white to off-white or pink powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 29333990
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36-36/37/39
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Pyridylacetonitrile hydrochloride is a pyridine derivative used in the preparation of inhibitors of Acyl CoA: cholesterol acyltransferase as well as bone morphogenetic protein (BMP) signaling inhibitors.

一般的な説明Acylation reaction of 4-pyridylacetonitrile hydrochloride has been reported.