CAS 13279-88-4 1-Ethoxycarbonylcyclopropanecarboxylic acid (HCID 12510971)

基本情報

CAS: 13279-88-4
標準SMILES: COC(=O)C1CC1C(=O)O
InChIKey: IRRAJLZEAOBJIV-UHFFFAOYSA-N
分子式: C6H8O4
平均分子量: 144.12 g/mol

名称と識別子

優先名称: 1-Ethoxycarbonylcyclopropanecarboxylic acid
IUPAC: 2-methoxycarbonylcyclopropane-1-carboxylic acid
英語名: 1,1-CYCLOPROPANEDICARBOXYLIC ACID MONOETHYL ESTER
分子式: C6H8O4
分子量: 144.13

名称と別名

13279-88-4RefChem:432249813-203-11-Ethoxycarbonylcyclopropanecarboxylic acid2-(methoxycarbonyl)cyclopropane-1-carboxylic acid2-(Methoxycarbonyl)cyclopropanecarboxylic acid2-methoxycarbonylcyclopropanecarboxylic acidMFCD168175262-methoxycarbonylcyclopropane-1-carboxylic acidtrans-2-methoxycarbonylcyclopropanecarboxylic acidCis-2-methoxycarbonylcyclopropanecarboxylic Acidrel-((1S,2R)-2-(Methoxycarbonyl)cyclopropane-1-carboxylic acid)

名称をさらに表示

1,2-Cyclopropanedicarboxylic acid, 1-methyl ester2‐(methoxycarbonyl)cyclopropane‐1‐carboxylic acid1,1-CYCLOPROPANEDICARBOXYLIC ACID MONOETHYL ESTER2~ (METHOXYCARBONYL)CYCLOPROPAN E-l-CARBOXYLIC ACID

SCHEMBL2518872IRRAJLZEAOBJIV-UHFFFAOYSA-NNAA27988AKOS006237217PB40288PB42983PB43693PB48533

データベース識別子

CAS: 13279-88-4
PubChem CID: 12510971
EC Number: 813-203-1
Nikkaji: J3.733.638F

物性

構造計算による物性

XLogP: -0.3
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 10
形式電荷: 0
複雑度: 175

物理化学的性質

融点: 46 · 46-47 °C
沸点: 253.9 · 253.9±33.0 °C(Predicted)
比重(密度): 1.397 · 1.397±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.1 · 4.10±0.11(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.