4,6-ジクロロニコチン酸メチルエステル

Methyl4,6-dichloronicotinate

HCID 2764083CAS 65973-52-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cnc(Cl)cc1Cl
InChIKey: JEJMDUMJSZTJTI-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: Methyl4,6-dichloronicotinate
IUPAC: methyl 4,6-dichloropyridine-3-carboxylate
現地名: 4,6-ジクロロニコチン酸メチルエステル
英語名: Methyl 4,6-dichloronicotinate
分子式: C7H5Cl2NO2
分子量: 206.03

名称と別名

Methyl4,6-dichloronicotinateRefChem:818496689-863-8methyl 4,6-dichloronicotinate65973-52-6methyl 4,6-dichloropyridine-3-carboxylateMFCD041257324,6-Dichloronicotinic acid methyl esterBionet2_001679SCHEMBL474122CL0171SY007499

名称をさらに表示

4,6-ジクロロニコチン酸メチルエステル4,6-ジクロロニコチン酸メチル4,6-dichloronicotinate1005596-dichloronicotinateMethyl 4,6-dichloronicotiteMethyl 4,6-dichloronitinateMethyl 4,6-dichloronicotinteMethy14,6-dichloronicotinateMethyl 4,6-dichloronicotinate 95+%

5X-08014,6-Dichloro-nicotinic acid methyl esterBCP057783-PYRIDINECARBOXYLIC ACID, 4,6-DICHLORO-, METHYL ESTERA8921METHYL 4,6-DICHLORO-3-PYRIDINECARBOXYLATEmethyl-4,6-dichloronicotinateMethyl 4,6-dichloro-nicotinate

データベース識別子

CAS: 65973-52-6
PubChem CID: 2764083
DTXSID: DTXSID30377292
EC Number: 689-863-8

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: 41 · 41-43°
沸点: 260 · 260.0±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
外見: 個体
酸解離定数(Pka): -1.24 · -1.24±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-3-10-6(9)2-5(4)8/h2-3H,1H3
InChIKey: JEJMDUMJSZTJTI-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC(Cl)=C1C(OC)=O
CAS データベース: 65973 · 65973-52-6

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 5 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 (40%)

安全データ

hs_code: 29339900
risk_code: 22
hazard_code: Xn
safety_code: 24/25
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用Methyl 4,6-dichloronicotinate could be used to synthesize 4,6-dichloronicotinic acid. Specifically, to a solution of methyl 4,6-dichloronicotinate in a mixture of THF (400 mL), MeOH (100 mL), and H2O (100 mL), a solution of NaOH (10 g) in 40 mL H2O was added. The mixture was stirred for 40 min at room temperature. Then, the solvents were reduced and acidified with concentrated HCl to a pH of about 2. It was extracted using a mixture of Et2O/EtOAc, and the organic layer was dried with Na2SO4. The solvents were removed, and the residue was dried in vacuo to obtain 4,6-dichloronicotinic acid as a white solid (12.3 g, 69% yield).