(Benzyloxy)acetic acid (HCID 290301)

概要

(benzyloxy)acetic acid is a monocarboxylic acid that is benzyl alcohol in which the hydroxy group is replaced by a carboxymethoxy group. It is a member of benzenes, a monocarboxylic acid and an ether. It is functionally related to a glycolic acid and a benzyl alcohol.

名称と識別子

優先名称: (Benzyloxy)acetic acid
IUPAC: 2-phenylmethoxyacetic acid
現地名: ベンジルオキシ酢酸
英語名: Benzyloxyacetic acid
分子式: C9H10O3
分子量: 166.17

名称と別名

Benzyloxyacetic acid30379-55-62-(benzyloxy)acetic acid(benzyloxy)acetic acidacetic acid, (phenylmethoxy)-2-benzyloxyacetic acid2-(phenylmethoxy)acetic acidphenylmethoxyacetic acidglycolic acid-benzyl etherCHEBI:180539DTXSID30952720RefChem:69874

名称をさらに表示

ベンジルオキシ酢酸(ベンジルオキシ)酢酸2-(ベンジルオキシ)酢酸フェニルメトキシ酢酸oxy)acetic acidRARECHEM AL BE 0628benzyloxy acctic acidBenzyloxyaceticAcid>Benzyloxyacetic acid 95%PHENYLMETHOXY ACETIC ACIDBenzyloxyacetic acid, 95%,

DTXCID901380797608-470-4InChI=1/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,112-phenylmethoxyacetic acidACETIC ACID, 2-(PHENYLMETHOXY)-MFCD00274211O1Jbenzyloxy acetic acid

データベース識別子

CAS: 30379-55-6
PubChem CID: 290301
DTXSID: DTXSID30952720
ChEMBL: CHEMBL3247413
ChEBI: CHEBI:180539
EC Number: 608-470-4
Nikkaji: J783.827A

物性

構造計算による物性

XLogP: 1.2
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 12
形式電荷: 0
複雑度: 139

物理化学的性質

融点: 80 · 80-81 °C
沸点: 137 · 137-139 °C/0.6 mmHg (lit.)
比重(密度): 1.162 g/mL · 1.162 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.526(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
酸解離定数(Pka): 3.52 · 3.52±0.10(Predicted)
色: Colorless to Light orange to Yellow
InChI: InChI=1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKey: GRZHHTYDZVRPIC-UHFFFAOYSA-N
SMILES: C(O)(=O)COCC1=CC=CC=C1
CAS データベース: 30379 · 30379-55-6(CAS DataBase Reference)

化学的性質

化学的特性Colorless liquid

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 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

使用Benzyloxyacetic acid may be used for the following syntheses:mixed benzyloxyacetic pivalic anhydridechiral glycolates, 1,2:4,5-di-O-isopropylidene-β-D-fructopyranos-3-yl benzyloxyacetate, via esterificationtetraaqua(1,10-phenanthroline-[κ]2N,N′)magnesium(II) bis[(2,4-dichlorophenyl)acetate]as ligand in the preparation of diaquabis(benzyloxyacetato)copper(II) complex

一般的な説明In vitro activities of phenoxy and benzyloxyacetic acid derivatives as antisickling agents has been investigated by the application of quantitative structure activity relationship (QSAR) of Hansch-type.