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4-メトキシフェニル酢酸

4-Methoxyphenylacetic Acid

HCID 7690
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
104-01-8
標準SMILES
COc1ccc(CC(=O)O)cc1
InChIKey
NRPFNQUDKRYCNX-UHFFFAOYSA-N
分子式
C9H10O3
平均分子量
166.17 g/mol
単同位体質量
166.06299418

概要

4-methoxyphenylacetic acid appears as pale yellow or off white colored flakes. Severely irritates skin and eyes. May be toxic by ingestion.

名称と識別子

優先名称
4-Methoxyphenylacetic Acid
IUPAC
2-(4-methoxyphenyl)acetic acid
現地名
4-メトキシフェニル酢酸
英語名
4-Methoxyphenylacetic acid
分子式
C9H10O3
分子量
166.17

名称と別名

4-Methoxyphenylacetic acid104-01-82-(4-methoxyphenyl)acetic acidHomoanisic acidBenzeneacetic acid, 4-methoxy-p-Methoxyphenylacetic acid(4-Methoxyphenyl)acetic acid4-Methoxybenzeneacetic acid2-(p-Anisyl)acetic acid(p-Methoxyphenyl)acetic acidp-Anisylacetic acidHomoanisate
名称をさらに表示
4-メトキシフェニル酢酸p-アニシル酢酸4-メトキシベンゼン酢酸ホモアニス酸p-メトキシフェニル酢酸(4-メトキシフェニル)酢酸2-(4-メトキシフェニル)酢酸(p-メトキシフェニル)酢酸4-メトキシフエニル酢酸P‐メトキシフェニル酢酸4-メトキシフェニル酢酸, 98+%4MPAAASISCHEM D13364RARECHEM AL BO 01334-Methoxyphenylacetip-Methioxy-toluicacid4-Methoxyphenylacetic
NSC 27799EINECS 203-166-4Acetic acid, (p-methoxyphenyl)-4-methoxyphenylacetatep-Methoxy-alpha-toluic acidAJP2V8U5K6Homo-p-anisic acidAcetic acid, p-methoxyphenyl-

データベース識別子

CAS
104-01-8
PubChem CID
7690
DTXSID
DTXSID1059288
ChEMBL
CHEMBL1760597
ChEBI
CHEBI:55501
UNII
AJP2V8U5K6
EC Number
203-166-4
Nikkaji
J10.116H

物性

構造計算による物性補完中

XLogP
1.4
極性表面積
46.5 Ų
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
148

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift
LogP · 2 件

1.42

1.48

Solubility18 mg/mL
Boiling Point138.00 to 140.00 °C. @ 3.00 mm Hg
Melting Point87 °C
Physical Description · 2 件

4-methoxyphenylacetic acid appears as pale yellow or off white colored flakes. Severely irritates skin and eyes. May be toxic by ingestion.

Solid

Collision Cross Section · 2 件

122.84 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

137.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点
84 · 84-86 °C(lit.)
沸点
140 °C3 · 140 °C3 mm Hg(lit.)
比重(密度)
1.1708 · 1.1708 (rough estimate)

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Warning

H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1334 reports by companies from 8 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzeneacetic acid, 4-methoxy-

Status: Cease Manufacture Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18981

4-Methoxphenylacetic Acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzeneacetic acid, 4-methoxy-: Human health tier I assessment
DOT LabelCorrosive
Fire HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1 件

Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in it to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions.

化学と産業

用途と製造

General Manufacturing InformationBenzeneacetic acid, 4-methoxy-: ACTIVE

応用分野

使用4-Methoxyphenylacetic Acid is a compound that was found from microbial phenolic metabolites in human feces after the consumption of gin, red wine and dealcholized red wine.

一般的な説明Pale yellow or off white colored flakes. Severely irritates skin and eyes. May be toxic by ingestion.

調製方法

純化方法Crystallise the acid from EtOH/water, EtOAc/pet ether (m 87o) or *C6H6/pet ether (m 84-86o). [Beilstein 10 III 431, 10 IV 544.] The acid chloride [4693-91-8] has M 184.6, b 143o/10mm, d 254

上流・下流製品情報

上流原料

4'-メトキシアセトフェノンピペラジン 六水和物Benzyl (4-methoxyphenyl)acetatetert-butyl 2-(4-methoxyphenyl)acetate

下流製品

2-クロロ-5-(4-メトキシフェニル)ピリミジン塩化4-メトキシフェニルアセチル3-クロロ-4-メトキシフェニル酢酸

関連反応

1,382 件
反応記録を作成
HRID 6727 の反応式
HRID 6727反応物としてuspto-grants-2006_08
HRID 91467 の反応式
HRID 91467反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 94876 の反応式
HRID 94876反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 95181 の反応式
HRID 95181反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 101882 の反応式
HRID 101882反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 104320 の反応式
HRID 104320反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 136341 の反応式
HRID 136341反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 150254 の反応式
HRID 150254反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
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化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
蒸気圧
0.071 Pa · 0.071Pa at 25℃
屈折率
1.5101 · 1.5101 (estimate)
闪点
193 °C · 193°C
貯蔵温度
30 °C · Store below +30°C.
溶解性
6 g/リットル · 6g/リットル
外見
結晶性粉末およびチャンク
酸解離定数(Pka)
1 · pK1:4.358 (25°C)
色
白色~淡黄色
水溶解度
6 g/L · 6g/L(20℃)
BRN
1101737 · 1101737
InChI
1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
NRPFNQUDKRYCNX-UHFFFAOYSA-N
SMILES
COc1ccc(CC(O)=O)cc1
LogP
1.295 at · 1.295 at 25℃
CAS データベース
104 · 104-01-8(CAS DataBase Reference)
NISTの化学物質情報
4 · Benzeneacetic acid, 4-methoxy-(104-01-8)
EPAの化学物質情報
4 · Benzeneacetic acid, 4-methoxy- (104-01-8)

化学的性質

化学的特性white to light yellow crystalline powder and

Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and CategoriesAcute Tox. 4 (> 99.9%)

安全と保護具

Fire FightingExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
First AidExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

安全データ

wgk
3
tsca
TSCA listed
rtecs
AI8960000
hs_code
29189090
risk_code
22-36/37/38-20/21/22
化審法
(3)-3518
hazard_code
Xn,Xi
hazard_note
Irritant
safety_code
26-36
Hazard Classifications
Eye Dam. 1
ストレージクラス
11 - Combustible Solids
危険度評価(NFPA 704基準/消防庁データ)
人的[青]=1
2-エチルアミノ-1-(p-メトキシフェニル)プロパン
4-メトキシフェネチルブロミド
アニシンジオン
(4-Methoxy-3-nitrophenyl)acetic acid
4-メトキシフェニル酢酸エチル
4-メトキシフェニル酢酸メチル
(3-Iodo-4-methoxyphenyl)acetic acid
5-Acetonyl-2-methoxybenzenesulphonylchloride

補足説明

定義ChEBI: A monocarboxylic acid that is phenylacetic acid carrying a 4-methoxy substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds.