(2-Hydroxyphenyl)acetic acid (HCID 11970)

名称と識別子

優先名称: (2-Hydroxyphenyl)acetic acid
IUPAC: 2-(2-hydroxyphenyl)acetic acid
現地名: 2-ヒドロキシフェニル酢酸
英語名: 2-Hydroxyphenylacetic acid
分子式: C8H8O3
分子量: 152.15

名称と別名

2-Hydroxyphenylacetic acid614-75-5(2-Hydroxyphenyl)acetic acid2-Hydroxybenzeneacetic acidBenzeneacetic acid, 2-hydroxy-(o-Hydroxyphenyl)acetic acidAcetic acid, (o-hydroxyphenyl)-UK3R9Q59AVDTXSID1060633NSC-62000CHEBI:28478o-hydroxyphenyl acetic acid

名称をさらに表示

2-ヒドロキシフェニル酢酸2-(2-ヒドロキシフェニル)酢酸2-ヒドロキシベンゼン酢酸(2-ヒドロキシフェニル)酢酸(o-ヒドロキシフェニル)酢酸o-ヒドロキシフェニル酢酸o-ヒドロキシベンゼン酢酸2‐ヒドロキシフェニル酢酸2-ヒドロキシフェニル酢酸, 98%Glycopyrronium Bromide EP Impurity C2-HPAANSC 620006-APA Impurity 6Valine Impurity 732-Hydroxyphenlacetichydroxyphenylacetateo-Hydroxyphenylacetic2-hydroxyphenylacetate

alpha-hydroxy phenylacetic acidRefChem:905769DTXCID3043025210-393-2(2R)-2-oxidanyl-2-phenyl-ethanoic acid2-(2-hydroxyphenyl)acetic acidO-HYDROXYPHENYLACETIC ACIDortho-Hydroxyphenylacetic acid

データベース識別子

CAS: 614-75-5
PubChem CID: 11970
DTXSID: DTXSID1060633
ChEMBL: CHEMBL240714
ChEBI: CHEBI:28478
UNII: UK3R9Q59AV
EC Number: 210-393-2
Nikkaji: J27.607C

物性

構造計算による物性

XLogP: 0.9
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 144

実験および物理化学的性質

LogP0.85

Solubility44 mg/mL

Melting Point145 - 147 °C

Vapor Pressure0.0000555 [mmHg]

Physical Description · 2 件

Beige powder; [Sigma-Aldrich MSDS]

Solid

Collision Cross Section · 2 件

130.1 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

130.7 Å² [M-H]-

物理化学的性質

融点: 145 · 145-147 °C (lit.)
沸点: 240 °C · 240°C (estimate)
比重(密度): 1.2143 · 1.2143 (rough estimate)
屈折率: 1.4945 · 1.4945 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: メタノール、水
外見: 結晶性粉末
酸解離定数(Pka): 4.17 · 4.17±0.10(Predicted)
色: ライトピンク～ライトブラウン
水溶解度: メタノールおよび水に可溶。
BRN: 908000 · 908000
InChI: InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC=C1O
CAS データベース: 614 · 614-75-5(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzeneacetic acid, 2-hydroxy-(614-75-5)
EPAの化学物質情報: 2 · 2-Hydroxyphenylacetic acid (614-75-5)

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 75 reports by companies from 8 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

Regulatory InformationChemical: Benzeneacetic acid, 2-hydroxy-

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummaryAn irritant that may cause tissue destruction and serious eye injury on prolonged or repeated exposure; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98.7%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

法規制情報

Regulatory InformationChemical: Benzeneacetic acid, 2-hydroxy-

安全データ

F: 10-23
wgk: 3
tsca: TSCA listed
hs_code: 29182990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzeneacetic acid, 2-hydroxy-: ACTIVE

応用分野

用途有機合成用試薬。

使用2-Hydroxyphenylacetic Acid is an intermediate in the synthesis of atenolol and 3,4-dihydroxyphenylacetic acid.

調製方法

純化方法Crystallise the acid from ether or chloroform (m 147o, m from latter solvent is always lower). [Beilstein 10 H 187, 10 I 81, 10 II 112, 10 III 422, 10 IV 536.]

上流・下流製品情報

上流原料

2-クロロフェニル酢酸ビス(8-キノリノラト)銅(ＩＩ)

下流製品

2-ヒドロキシベンゼン酢酸メチル 5,6-ジメチル-9-オキソ-9H-キサンテン-4-酢酸 (Z)-[(2-{[6-(2-クロロフェノキシ)-5-フルオロピリミジン-4-イル]オキシ}フェニル)(5,6-ジヒドロ-1,4,2-ジオキサジン-3-イル)メチリデン](メトキシ)アミン 2-アミノベンゼン酢酸

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補足説明 · 1 件

定義ChEBI: A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria.