4-メトキシフェノキシ酢酸

4-Methoxyphenoxyacetic acid

HCID 74649CAS 1877-75-4

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(OCC(=O)O)cc1
InChIKey: BHFSBJHPPFJCOS-UHFFFAOYSA-N
分子式: C9H10O4
平均分子量: 182.17 g/mol
単同位体質量: 182.0579088

名称と識別子

優先名称: 4-Methoxyphenoxyacetic acid
IUPAC: 2-(4-methoxyphenoxy)acetic acid
現地名: 4-メトキシフェノキシ酢酸
英語名: 4-Methoxyphenoxyacetic acid
分子式: C9H10O4
分子量: 182.17

名称と別名

2-(4-Methoxyphenoxy)acetic acid1877-75-44-Methoxyphenoxyacetic acidAcetic acid, (4-methoxyphenoxy)-(p-Methoxyphenoxy)acetic acidNSC 4255EINECS 217-513-2NSC 45652Acetic acid, 2-(4-methoxyphenoxy)-AI3-10592DTXSID2062030RefChem:99662

名称をさらに表示

4-メトキシフェノキシ酢酸(4-メトキシフェノキシ)酢酸(P-メトキシフェノキシ)酢酸2-(4-メトキシフェノキシ)酢酸AKOS BB/0049AKOS BBS-00003727RARECHEM AL BO 03212-(4-methoxyphenoxy)acetate(4-methoxyphenoxy)-aceticaci4-Methoxyphenyloxyacetic acid2-(4-methoxyphenoxy)aceticaci4-Methoxyphenoxyacetic acid,97%

DTXCID3035921BHFSBJHPPFJCOS-UHFFFAOYSA-N(4-Methoxyphenoxy)acetic acidP-methoxyphenoxyacetic acidAcetic acid, (p-methoxyphenoxy)-MFCD00014360Cambridge id 5163559TimTec1_002918

データベース識別子

CAS: 1877-75-4
PubChem CID: 74649
DTXSID: DTXSID2062030
ChEMBL: CHEMBL3247397
EC Number: 217-513-2
Nikkaji: J199.690H

物性

構造計算による物性

XLogP: 1.2
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 13
形式電荷: 0
複雑度: 161

物理化学的性質

融点: 112 · 112-114 °C
沸点: 275.56 °C · 275.56°C (rough estimate)
比重(密度): 1.2481 · 1.2481 (rough estimate)
屈折率: 1.4345 · 1.4345 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 1 · pK1:3.213 (25°C)
BRN: 1874579 · 1874579
InChI: InChI=1S/C9H10O4/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: BHFSBJHPPFJCOS-UHFFFAOYSA-N
SMILES: C(O)(=O)COC1=CC=C(OC)C=C1
CAS データベース: 1877 · 1877-75-4(CAS DataBase Reference)
NISTの化学物質情報: Acetic acid, (4-methoxyphenoxy)-(1877-75-4)
EPAの化学物質情報: Acetic acid, (4-methoxyphenoxy)- (1877-75-4)

化学的性質

化学的特性BEIGE-BROWN CRYSTALLINE SOLID

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (15.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (13%): 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, 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 46 reports by companies from 5 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (87%)；Skin Irrit. 2 (15.2%)；Eye Irrit. 2 (15.2%)；STOT SE 3 (13%)

安全データ

tsca: TSCA listed
hs_code: 29189990
risk_code: 44-36/37/38
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 2-(4-methoxyphenoxy)-: INACTIVE

応用分野

用途有機合成原料。

上流・下流製品情報

上流原料

サプライヤー50 社

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]