2-Methoxyphenylacetic acid (HCID 7134)

名称と識別子

優先名称: 2-Methoxyphenylacetic acid
IUPAC: 2-(2-methoxyphenyl)acetic acid
現地名: 2-メトキシフェニル酢酸
英語名: 2-Methoxyphenylacetic acid
分子式: C9H10O3
分子量: 166.17

名称と別名

2-Methoxyphenylacetic acid93-25-4Benzeneacetic acid, 2-methoxy-(2-Methoxyphenyl)acetic acidEINECS 202-231-4NSC 110708DTXSID0059083RefChem:87940(oMethoxyphenyl)acetic acidBenzeneacetic acid, 2methoxyAcetic acid, (omethoxyphenyl)DTXCID1048833

名称をさらに表示

2-メトキシフェニル酢酸(2-メトキシフェニル)酢酸2-メトキシベンゼン酢酸2-(2-メトキシフェニル)酢酸o-メトキシフェニル酢酸2‐メトキシフェニル酢酸2-メトキシフェニル酢酸, 99%Ortho2-(2-methoxyphenyl)acetateNSC 162572-TOLYLACETIC ACIDRARECHEM AL BO 0116RARECHEM AL BO 0118o-Anisylacetic acid.2-Methoxyphenylacetio-Methoxy-α-toluic acid

Acetic acid, (omethoxyphenyl) (8CI)202-231-4InChI=1/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11IVEWTCACRDEAOB-UHFFFAOYSA-N2-(2-methoxyphenyl)acetic acid2-methoxyphenylaceticacidAcetic acid, (o-methoxyphenyl)-(o-Methoxyphenyl)acetic acid

データベース識別子

CAS: 93-25-4
PubChem CID: 7134
DTXSID: DTXSID0059083
ChEMBL: CHEMBL5399335
UNII: DWF2D897KB
EC Number: 202-231-4
Nikkaji: J100.253H

物性

構造計算による物性

XLogP: 1.5
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: 3
重原子数: 12
形式電荷: 0
複雑度: 156

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

SpringerMaterials PropertiesChemical shift

Physical DescriptionWhite powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 122 · 122-125 °C (lit.)
沸点: 254.38 °C · 254.38°C (rough estimate)
比重(密度): 1.1708 · 1.1708 (rough estimate)
屈折率: 1.5101 · 1.5101 (estimate)
闪点: 117 °C · 117°C (External MSDS)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 9.2 g/リットル · 9.2g/リットル
外見: 結晶性粉末
酸解離定数(Pka): 4.14 · 4.14±0.10(Predicted)
色: 白～ほんのりピンクがかったクリーム色
水溶解度: 溶ける
BRN: 2047573 · 2047573
InChI: 1S/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: IVEWTCACRDEAOB-UHFFFAOYSA-N
SMILES: COc1ccccc1CC(O)=O
LogP: 1.42 · 1.420 (est)
CAS データベース: 93 · 93-25-4(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzeneacetic acid, 2-methoxy-(93-25-4)
EPAの化学物質情報: 2 · Benzeneacetic acid, 2-methoxy- (93-25-4)

化学的性質

化学的特性WHITE TO SLIGHTLY PINK-CREAM CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.9%): 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 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzeneacetic acid, 2-methoxy-

Benzeneacetic acid, 2-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Phenylacetic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29189090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25
Hazard Classifications: Eye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzeneacetic acid, 2-methoxy-: ACTIVE

応用分野

使用2-Methoxyphenylacetic acid is used as pharmaceutical intermediate.

一般的な説明The cytotoxic potential of 2-methoxyphenylacetic acid was studied.

調製方法

純化方法Crystallise the acid from H2O, EtOH or aqueous EtOH, pet ether/Et2O and dry it in a vacuum desiccator over Sicapent. The amide has m 131o (from EtOH). [Beilstein 10 H 188, 10 III 422, 10 IV 536.]