2-クロロ-6-メチルニコチン酸メチル

Methyl 2-chloro-6-methylpyridine-3-carboxylate

HCID 13055804CAS 53277-47-7

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1ccc(C)nc1Cl
InChIKey: SHKDOGHJQHIIRD-UHFFFAOYSA-N
分子式: C8H8ClNO2
平均分子量: 185.61 g/mol
単同位体質量: 185.02435618

名称と識別子

優先名称: Methyl 2-chloro-6-methylpyridine-3-carboxylate
IUPAC: methyl 2-chloro-6-methylpyridine-3-carboxylate
現地名: 2-クロロ-6-メチルニコチン酸メチル
英語名: Methyl 4-chloro-6-methylnicotinate
分子式: C8H8ClNO2
分子量: 185.61

名称と別名

53277-47-7methyl 2-chloro-6-methylpyridine-3-carboxylateDTXSID80516619RefChem:814315DTXCID30467425692-363-2Methyl 2-chloro-6-methylnicotinate2-Chloro-6-methyl-nicotinic acid methyl esterMFCD118457633-Pyridinecarboxylic acid, 2-chloro-6-methyl-, methyl esterMETHYL6-METHYL-2-CHLOROPYRIDINE-3-CARBOXYLATEMethyl2-chloro-6-methylnicotinate

名称をさらに表示

2-クロロ-6-メチルニコチン酸メチルMethyl 4-chloro-6-methylnicotinateMethyl 2-chloro-6-methylpyridine-3-carboxylate, 2-Chloro-3-(methoxycarbonyl)-6-methylpyridine

2-chloro-6-methyl-3-pyridinecarboxylic acid methyl esterSCHEMBL334079SCHEMBL29453741SHKDOGHJQHIIRD-UHFFFAOYSA-Nmethyl-2-chloro-6-methylnicotinatemethyl 2-chloro-6-methyl-nicotinateCL0086SBB090333

データベース識別子

CAS: 53277-47-7
PubChem CID: 13055804
DTXSID: DTXSID80516619
EC Number: 692-363-2
Nikkaji: J1.115.813G

物性

構造計算による物性

XLogP: 2.1
極性表面積: 39.2 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 27 · 27-28℃
沸点: 253 ℃ · 253℃
比重(密度): 1.247 · 1.247
闪点: 107 ℃ · 107℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -0.43 · -0.43±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.