(3-Methoxyphenyl)acetic acid (HCID 15719)

概要

3-Methoxyphenylacetic acid is a monocarboxylic acid.

名称と識別子

優先名称: (3-Methoxyphenyl)acetic acid
IUPAC: 2-(3-methoxyphenyl)acetic acid
現地名: 3-メトキシフェニル酢酸
英語名: 3-Methoxyphenylacetic acid
分子式: C9H10O3
分子量: 166.17

名称と別名

3-Methoxyphenylacetic acid1798-09-02-(3-methoxyphenyl)acetic acid(3-Methoxyphenyl)acetic acid3-Methoxybenzeneacetic acidACETIC ACID, (m-METHOXYPHENYL)-25XLO0T6MYDTXSID70170865RefChem:503277DTXCID4093356217-282-8Benzeneacetic acid, 3-methoxy-

名称をさらに表示

3-メトキシフェニル酢酸2-(3-メトキシフェニル)酢酸(3-メトキシフェニル)酢酸3-メトキシベンゼン酢酸m-メトキシフェニル酢酸3‐メトキシフェニル酢酸3-メトキシフェニル酢酸, 97%AKOS BBS-00006497RARECHEM AL BO 0124m-Anisyl-acetic AcidAtenolol Impurity 44MethoxyphenylaceticAci3-MeO-phenylacetic acidM-METHOXY-A-TOLUIC ACID3-MethoxyphenylessigsureBetween the Methoxy acid

m-Methoxyphenylacetic acidMFCD00004334(3-Methoxy-phenyl)-acetic acid3-MethoxyphenylaceticAcidm-methoxyphenyl acetic acidUNII-25XLO0T6MY(m-Methoxyphenyl)acetic acid3-Methoxyphenylacetic acid, >=99%

データベース識別子

CAS: 1798-09-0
PubChem CID: 15719
DTXSID: DTXSID70170865
ChEMBL: CHEMBL345053
ChEBI: CHEBI:88719
UNII: 25XLO0T6MY
EC Number: 217-282-8
Nikkaji: J54.948G

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

LogP1.5

Vapor Pressure0.000534 [mmHg]

Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 65 · 65-69 °C (lit.)
沸点: 306 °C · 306 °C
比重(密度): 1.1708 · 1.1708 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルムおよび酢酸エチルに可溶。
外見: フレーク
酸解離定数(Pka): 4.19 · 4.19±0.10(Predicted)
色: 白色～やや黄色
水溶解度: わずかに溶ける
BRN: 2614004 · 2614004
InChI: InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: LEGPZHPSIPPYIO-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(OC)=C1
LogP: 1.5 · 1.500
CAS データベース: 1798 · 1798-09-0(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzeneacetic acid, 3-methoxy-(1798-09-0)

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (16.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 67 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzeneacetic acid, 3-methoxy-

Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Phenylacetic acid.

Hazard Classes and CategoriesAcute Tox. 4 (16.4%)

安全データ

wgk: 3
rtecs: AI8940000
hs_code: 29189090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Dam. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用A fluorimetric method for the estimation of 4-hydroxy-3-methoxyphenylacetic acid (homovanillic acid) has been developed and applied to normal brain tissue. The presence of homovanillic acid in the caudate nucleus of normal animals of several species has been demonstrated.

調製方法

純化方法Crystallise the acid from H2O, or aqueous EtOH. The S-benzylisothiuronium salt has m 160-161o (from EtOH). [Beilstein 10 I 82, 10 III 428, 10 IV 541.]