CAS 31420-66-3 (1R,2R)-2-(ethoxycarbonyl)cyclopropane-1-carboxylic acid (HCID 11535603)

基本情報

CAS: 31420-66-3
標準SMILES: CCOC(=O)[C@@H]1C[C@H]1C(=O)O
InChIKey: BRVQFDJETHFEQY-RFZPGFLSSA-N
分子式: C7H10O4
平均分子量: 158.15 g/mol
単同位体質量: 158.0579088

名称と識別子

優先名称: (1R,2R)-2-(ethoxycarbonyl)cyclopropane-1-carboxylic acid
IUPAC: trans-(1R,2R)-2-ethoxycarbonylcyclopropane-1-carboxylic acid
英語名: 1,2-Cyclopropanedicarboxylicacid,monoethylester,(1R,2R)-(9CI)
分子式: C7H10O4
分子量: 158.15

名称と別名

613261-14-6(1R,2R)-2-(ETHOXYCARBONYL)CYCLOPROPANE-1-CARBOXYLIC ACIDrac-(1R,2R)-2-(ethoxycarbonyl)cyclopropane-1-carboxylic acidRefChem:393177831-163-3976-061-031420-66-3trans-2-(Ethoxycarbonyl)cyclopropanecarboxylic acidTRANS-1,2-CYCLOPROPANE-DICARBOXYLIC ACID MONO ETHYL ESTERMFCD263834051,2-Cyclopropanedicarboxylic acid, monoethyl ester, (1R,2R)-(1R,2R)-2-(ethoxycarbonyl)cyclopropanecarboxylic acid

名称をさらに表示

(1R,2R)-2-ethoxycarbonylcyclopropanecarboxylic acidtrans?cyclopropane?1,2?dicarboxylic acid monoethyl ester(-)-(R,R)-cyclopropane-1,2-dicarboxylic acid ethyl ester1,2-Cyclopropanedicarboxylic acid, 1-ethyl ester, (1R,2R)-1,2-Cyclopropanedicarboxylicacid,monoethylester,(1R,2R)-(9CI)

MFCD08702983(1R,2R)-2-ethoxycarbonylcyclopropane-1-carboxylic acid1,2-Cyclopropanedicarboxylicacid, 1-ethyl ester, (1R,2R)-rel-BRVQFDJETHFEQY-RFZPGFLSSA-NSCHEMBL1223256GBA42066AKOS006290525AS-42476

データベース識別子

CAS: 31420-66-3、613261-14-6
PubChem CID: 11535603
EC Number: 831-163-3、976-061-0

物性

構造計算による物性

XLogP: 0.1
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: 4
重原子数: 11
形式電荷: 0
複雑度: 187

物理化学的性質

融点: 58 · 58-60 °C(Solv: ligroine (8032-32-4))
沸点: 130 · 130-134 °C(Press: 1.5 Torr)
比重(密度): 1.322 · 1.322±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.14 · 4.14±0.11(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.