3-オキソ-3-(4-クロロフェニル)プロピオン酸エチル

Ethyl 3-(4-chlorophenyl)-3-oxopropanoate

HCID 101336CAS 2881-63-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)CC(=O)c1ccc(Cl)cc1
InChIKey: DGCZHKABHPDNCC-UHFFFAOYSA-N
分子式: C11H11ClO3
平均分子量: 226.65 g/mol
単同位体質量: 226.0396719

名称と識別子

優先名称: Ethyl 3-(4-chlorophenyl)-3-oxopropanoate
IUPAC: ethyl 3-(4-chlorophenyl)-3-oxopropanoate
現地名: 3-オキソ-3-(4-クロロフェニル)プロピオン酸エチル
英語名: 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester
分子式: C11H11ClO3
分子量: 226.66

名称と別名

Ethyl 3-(4-chlorophenyl)-3-oxopropanoateRefChem:594679673-425-82881-63-2Ethyl 3-(4-chlorophenyl)-3-oxo-propionateEthyl (4-chlorobenzoyl)acetateBenzenepropanoic acid, 4-chloro-beta-oxo-, ethyl ester3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl esterMFCD00018713Ethyl 3-(4-chlorophenyl)-3-oxopropionateEthyl 3-Oxo-3-(4-chlorophenyl)propionateNSC-406743

名称をさらに表示

3-オキソ-3-(4-クロロフェニル)プロピオン酸エチル3-(4-クロロフェニル)-3-オキソプロパン酸エチル(4-クロロベンゾイル)酢酸エチルNSC 406743Ethyl (4-chlorobenzoyl)acetate, >=97%Ethyl 4-chloro-β-oxobenzenepropanoate2-[(4-chlorophenyl)-oxomethyl]butanoateBenzenepropanoicacid,4-chloro-β-oxo-,ethylester3-Oxo-3-(4-chlorophenyl)propionic Acid Ethyl Ester

3-(4-chlorophenyl)-3-oxo-propionic acid ethyl esterBenzenepropanoic acid, 4-chloro-|A-oxo-, ethyl esterethyl 3-(4-chlorophenyl)-3-oxo-propanoateNSC406743Ethyl3-(4-chlorophenyl)-3-oxo-propionateAI3-05833ethyl chlorobenzoyl acetateM6EC2D6ZXZ

データベース識別子

CAS: 2881-63-2
PubChem CID: 101336
DTXSID: DTXSID20183001
ChEMBL: CHEMBL5273310
UNII: M6EC2D6ZXZ
EC Number: 673-425-8
Nikkaji: J524.319J

物性

構造計算による物性

XLogP: 2.5
極性表面積: 43.4 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: 5
重原子数: 15
形式電荷: 0
複雑度: 232

物理化学的性質

融点: 38 °C · 38 °C(Solv: ethanol (64-17-5))
沸点: 268 · 268-269 °C(lit.)
比重(密度): 1.218 g/mL · 1.218 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.5500(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Acetone
外見: powder to lump
酸解離定数(Pka): 9.56 · 9.56±0.25(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKey: DGCZHKABHPDNCC-UHFFFAOYSA-N
SMILES: C1(C=CC(Cl)=CC=1)C(=O)CC(=O)OCC
CAS データベース: 2881 · 2881-63-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.