5,6-ジクロロニコチン酸メチル

Methyl 5,6-Dichloronicotinate

HCID 2782166CAS 56055-54-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cnc(Cl)c(Cl)c1
InChIKey: HWZINXYBRIQTEJ-UHFFFAOYSA-N
分子式: C7H5Cl2NO2
平均分子量: 206.02 g/mol
単同位体質量: 204.96973376

名称と識別子

優先名称: Methyl 5,6-Dichloronicotinate
IUPAC: methyl 5,6-dichloropyridine-3-carboxylate
現地名: 5,6-ジクロロニコチン酸メチル
英語名: Methyl 5,6-dichloronicotinate
分子式: C7H5Cl2NO2
分子量: 206.03

名称と別名

Methyl 5,6-Dichloronicotinate56055-54-0DTXSID90381956RefChem:816622DTXCID70332981813-459-4methyl 5,6-dichloropyridine-3-carboxylateMFCD001253673-Pyridinecarboxylic acid, 5,6-dichloro-, methyl ester2,3-Dichloro-5-(methoxycarbonyl)pyridine5,6-dichloronicotinic acid methyl estermethyl 2,3-dichloro-5-pyridinecarboxylate

名称をさらに表示

3W-0272ZINC001688705,6-dichloro-methyl esterMethyl 5,6-dichloronicotinate 97%5,6-dichloro-3-pyridinecarboxylic acid methyl esterMethyl 5,6-dichloropyridine-3-carboxylate, 2,3-Dichloro-5-(methoxycarbonyl)pyridineMethyl 5,6-dichloropyridine-3-carboxylate, 5,6-Dichloro-3-(methoxycarbonyl)pyridine

methyl 5,6-dichloro-3-pyridinecarboxylateY4T3YNN7XAmethyl-5,6-dichloronicotinateSCHEMBL473919CS-WAA0049methyl-5,6-dichloro-nicotinateSCHEMBL297269583-PYRIDINECARBOXYLIC ACID,5,6-DICHLORO-,METHYL ESTER

データベース識別子

CAS: 56055-54-0
PubChem CID: 2782166
DTXSID: DTXSID90381956
UNII: Y4T3YNN7XA
EC Number: 813-459-4
Nikkaji: J308.863D

物性

構造計算による物性

XLogP: 2.3
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: 177

物理化学的性質

融点: 63 · 63-65°C
沸点: 265.5 · 265.5±35.0 °C(Predicted)
比重(密度): 1.426 · 1.426±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -2.84 · -2.84±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.