Methyl 5-cyanopyridine-2-carboxylate

HCID 45082467CAS 76196-66-2

基本情報

標準SMILES: COC(=O)c1ccc(C#N)cn1
InChIKey: WJZGQRSIPFDCJX-UHFFFAOYSA-N
分子式: C8H6N2O2
平均分子量: 162.15 g/mol
単同位体質量: 162.04292743

名称と識別子

優先名称: Methyl 5-cyanopyridine-2-carboxylate
IUPAC: methyl 5-cyanopyridine-2-carboxylate
英語名: 2-Pyridinecarboxylicacid,5-cyano-,methylester(9CI)
分子式: C8H6N2O2
分子量: 162.15

名称と別名

76196-66-2methyl 5-cyanopyridine-2-carboxylateDTXSID90665268RefChem:356065DTXCID30616017830-398-9Methyl 5-cyanopicolinateMFCD118483445-CYANO-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER2-Pyridinecarboxylicacid,5-cyano-,methylester(9CI)5-CYANO-2-PYRIDINECARBOXYLIC ACID METHYL ESTERMethyl 5-cyano-2-pyridinecarboxylate

名称をさらに表示

methyl 5-cyanopyridine-2-carboxylate - [M87384]2-Pyridinecarboxylicacid,5-cyano-,methylester(9CI) ISO 9001：2015 REACH

Methyl5-cyanopicolinate2-Pyridinecarboxylic acid, 5-cyano-, methyl esterSCHEMBL991150SCHEMBL30546439WJZGQRSIPFDCJX-UHFFFAOYSA-NBDA19666methyl-5-cyanopyridine-2-carboxylateAKOS013033902

データベース識別子

CAS: 76196-66-2
PubChem CID: 45082467
DTXSID: DTXSID90665268
EC Number: 830-398-9

物性

構造計算による物性

XLogP: 0.8
極性表面積: 63 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 218

物理化学的性質

沸点: 323.6 · 323.6±27.0 °C(Predicted)
比重(密度): 1.25 · 1.25±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -1.75 · -1.75±0.10(Predicted)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.