2,6-ジクロロピリミジン-4-カルボン酸メチル

Methyl 2,4-dichloropyrimidine-6-carboxylate

HCID 239689CAS 6299-85-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cc(Cl)nc(Cl)n1
InChIKey: DQNQNLWKAGZNIT-UHFFFAOYSA-N
分子式: C6H4Cl2N2O2
平均分子量: 207.01 g/mol
単同位体質量: 205.96498273

名称と識別子

優先名称: Methyl 2,4-dichloropyrimidine-6-carboxylate
IUPAC: methyl 2,6-dichloropyrimidine-4-carboxylate
現地名: 2,6-ジクロロピリミジン-4-カルボン酸メチル
英語名: Methyl 2,4-dichloropyrimidine-6-carboxylate
分子式: C6H4Cl2N2O2
分子量: 207.01

名称と別名

Methyl 2,4-dichloropyrimidine-6-carboxylateDTXSID70286359RefChem:812937DTXCID30237509674-238-46299-85-0methyl 2,6-dichloropyrimidine-4-carboxylateMFCD01941317C6H4Cl2N2O22,6-dichloropyrimidine-4-carboxylic acid methyl ester4-Pyrimidinecarboxylic acid, 2,6-dichloro-, methyl esterMethyl 2,4-Dichloro-pyrimidine-6-carboxylate

名称をさらに表示

2,6-ジクロロピリミジン-4-カルボン酸メチル6C 一酸化炭素(送入法)検知管2,6-dichloropyrimidine-4-carboxylate2,6-Dichloro-pyrimidine-4-carboxylic acid methyl ester6-c2-(3-CHLOROPHENYL)MALONDIALDEHYDE2,4-dichloropyrimidine-6-carboxylate2-(3-chlorophenyl)malondialdehyde,98%2,4-Dichloro-6-(methoxycarbonyl)pyrimidineMethyl 2,6-dichloropyrimidin-4-carboxylate

NSC45044methyl 2,6-dichloro-4-pyrimidinecarboxylateMethyl2,6-Dichloropyrimidine-4-carboxylateSCHEMBL112719SCHEMBL30307699DQNQNLWKAGZNIT-UHFFFAOYSA-N2,6-DICHLORO-4-PYRIMIDINECARBOXYLICACID METHYL ESTERNSC-45044

データベース識別子

CAS: 6299-85-0
PubChem CID: 239689
DTXSID: DTXSID70286359
EC Number: 674-238-4
Nikkaji: J263.924F

物性

構造計算による物性

XLogP: 2.3
極性表面積: 52.1 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: 179

物理化学的性質

融点: 54 · 54-56
沸点: 306 · 306 ºC
比重(密度): 1.503 · 1.503
闪点: 139 · 139 ºC
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: White to off white to faint cream flakes
酸解離定数(Pka): -5.83 · -5.83±0.30(Predicted)
InChI: InChI=1S/C6H4Cl2N2O2/c1-12-5(11)3-2-4(7)10-6(8)9-3/h2H,1H3
InChIKey: DQNQNLWKAGZNIT-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=CC(C(OC)=O)=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (25%): 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)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.