2-(2-Phenylethyl)malonic acid

HCID 101234

ノート反応

データを補完しています。通常は 1 分以内に完了します

部分構造検索類似構造を探す

基本情報

CAS: 3709-21-5
標準SMILES: O=C(O)C(CCc1ccccc1)C(=O)O
InChIKey: IUZIGXNXWJEZLU-UHFFFAOYSA-N
分子式: C11H12O4
平均分子量: 208.21 g/mol
単同位体質量: 208.07355886

名称と識別子

優先名称: 2-(2-Phenylethyl)malonic acid
IUPAC: 2-(2-phenylethyl)propanedioic acid

名称と別名

2-(2-phenylethyl)malonic acidRefChem:454395658-658-53709-21-52-(2-phenylethyl)propanedioic acid2-Phenethylmalonic acidPropanedioic acid, (2-phenylethyl)-LABOTEST-BB LT00408946MFCD01249744NSC402048phenylethylmalonic acid2-Phenethylmalonicacid

名称をさらに表示

benzylmethylmalonic acid2-phenylethylmalonic acidCHEMBL369031SCHEMBL2291948(2-Phenylethyl)propanedioic acidDTXSID50190586SBB057495AKOS005215986

データベース識別子

CAS: 3709-21-5
PubChem CID: 101234
DTXSID: DTXSID50190586
ChEMBL: CHEMBL369031
EC Number: 658-658-5
Nikkaji: J2.832.146E

物性

構造計算による物性補完中

XLogP: 1.7
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 15
形式電荷: 0
複雑度: 217

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.