5-メチル-2-ピリジンカルボニトリル

5-Methylpicolinonitrile

HCID 74183CAS 1620-77-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(C#N)nc1
InChIKey: LIEQVZZZYLHNRH-UHFFFAOYSA-N
分子式: C7H6N2
平均分子量: 118.14 g/mol
単同位体質量: 118.05309819

名称と識別子

優先名称: 5-Methylpicolinonitrile
IUPAC: 5-methylpyridine-2-carbonitrile
現地名: 5-メチル-2-ピリジンカルボニトリル
英語名: 2-Cyano-5-methylpyridine
分子式: C7H6N2
分子量: 118.14

名称と別名

2-cyano-5-methylpyridine5-methylpicolinonitrile5-Methylpyridine-2-carbonitrile2-Pyridinecarbonitrile, 5-methyl-5-Methyl-2-pyridinecarbonitrile5-methyl-2-cyanopyridineBTZ4BG8Z8DDTXSID20167285RefChem:198958DTXCID50897761620-77-55-Methyl-pyridine-2-carbonitrile

名称をさらに表示

5-メチル-2-ピリジンカルボニトリル2-シアノ-5-メチルピリジン5-メチルピコリノニトリル6-シアノ-3-ピコリン5-メチルピリジン-2-カルボニトリル5-Methypicolinonitrile-pyridine-2-carbonitriL2-Cyano-5-methylpyridine >2-Cyano-5-methylpyridine ,97%5-Methylpyridin-2-carbonitrile

MFCD062008306-Cyano-3-picoline2-CYANO-5-PICOLINEEINECS 216-589-45-methyl picolinonitrileUNII-BTZ4BG8Z8D5-methyl-2-cyano-pyridineSCHEMBL81947

データベース識別子

CAS: 1620-77-5
PubChem CID: 74183
DTXSID: DTXSID20167285
UNII: BTZ4BG8Z8D
EC Number: 216-589-4
Nikkaji: J195.246C

物性

構造計算による物性

XLogP: 1.4
極性表面積: 36.7 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: 0
重原子数: 9
形式電荷: 0
複雑度: 133

物理化学的性質

融点: 73 · 73-75°C
沸点: 140 °C/20mmHg · 140°C/20mmHg(lit.)
比重(密度): 1.08 · 1.08±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 個体
酸解離定数(Pka): -0.03 · -0.03±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C7H6N2/c1-6-2-3-7(4-8)9-5-6/h2-3,5H,1H3
InChIKey: LIEQVZZZYLHNRH-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(C)C=C1
CAS データベース: 1620 · 1620-77-5(CAS DataBase Reference)

化学的性質

化学的特性Light yellow Cryst

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 5 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. 3 (20%)

安全データ

ridadr: 3439
hs_code: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: Ⅲ
毒劇物取締法: 劇物

化学と産業

応用分野

用途有機合成原料。

使用2-Cyano-5-methylpyridine (5-methylpicolinonitrile) is a methylpyridine analogue mainly used as a raw material or intermediate component in organic synthesis. It is used in the synthesis of 5-Methylpicolinaldehyde and its derivatives.