3-クロロ-4-ヒドロキシフェニル酢酸

3-Chloro-4-hydroxyphenylacetic acid

HCID 118534

基本情報

CAS: 33697-81-3
標準SMILES: O=C(O)Cc1ccc(O)c(Cl)c1
InChIKey: IYTUKSIOQKTZEG-UHFFFAOYSA-N
分子式: C8H7ClO3
平均分子量: 186.59 g/mol
単同位体質量: 186.00837176

概要

(3-chloro-4-hydroxyphenyl)acetic acid is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-hydroxyphenyl group. It is a major chlorinated metabolite of chlorotyrosine. It has a role as a mammalian metabolite. It is a member of phenols, a hydroxy monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to an acetic acid.

名称と識別子

優先名称: 3-Chloro-4-hydroxyphenylacetic acid
IUPAC: 2-(3-chloro-4-hydroxyphenyl)acetic acid
現地名: 3-クロロ-4-ヒドロキシフェニル酢酸
英語名: 3-Chloro-4-hydroxyphenylacetic acid
分子式: C8H7ClO3
分子量: 186.59

名称と別名

3-Chloro-4-hydroxyphenylacetic acid33697-81-3(3-Chloro-4-hydroxyphenyl)acetic acid3-Chloro-4-hydroxybenzeneacetic acidCHEBI:47106DTXSID60187381RefChem:499987DTXCID70109872251-643-02-(3-chloro-4-hydroxyphenyl)acetic acid4-HcpaBenzeneacetic acid, 3-chloro-4-hydroxy-

名称をさらに表示

3-クロロ-4-ヒドロキシフェニル酢酸4-ヒドロキシ-3-クロロフェニル酢酸3-クロロ-4-ヒドロキシベンゼン酢酸(3-クロロ-4-ヒドロキシフェニル)酢酸2-(3-クロロ-4-ヒドロキシフェニル)酢酸vufb9649oro-4-hydroxyphenyLChloro hydroxyphenylacetic acid4-(Carboxymethyl)-2-chlorophenol4-hydroxy-3-chlorophenylaceticacidm-chloro-p-hydroxyphenylacetic acid3-chloro-4-hydroxy-benzeneaceticaci3-chloro-4-hydroxybenzeneaceticacid

4-Hydroxy-3-chlorophenylacetic acidMFCD00004349Acetic acid, (3-chloro-4-hydroxyphenyl)-Kyselina 3-chlor-4-hydroxyfenyloctova2-(3-chloro-4-hydroxy-phenyl)acetic acidCHEMBL5920103-Chloro-4-hydroxyphenyl acetic acid3C4

データベース識別子

CAS: 33697-81-3
PubChem CID: 118534
DTXSID: DTXSID60187381
ChEMBL: CHEMBL592010
ChEBI: CHEBI:47106
EC Number: 251-643-0
Nikkaji: J47.610B

物性

構造計算による物性

XLogP: 1.5
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: 12
形式電荷: 0
複雑度: 172

物理化学的性質

融点: 108 · 108-110 °C(lit.)
沸点: 140 · 140-160 °C(Press: 0.05 Torr)
比重(密度): 1.466 · 1.466±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.33 · 4.33±0.10(Predicted)
外見: powder to crystal
色: White to Gray to Brown
InChI: 1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
InChIKey: IYTUKSIOQKTZEG-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(O)c(Cl)c1
CAS データベース: 33697 · 33697-81-3(CAS DataBase Reference)

化学的性質

化学的特性Orange to tan powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 42 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 2
rtecs: CY1576300
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3-Chloro-4-hydroxyphenylacetic Acid is a phytohormone responsible for the inhibition of auxin influx.

一般的な説明3-Chloro-4-hydroxyphenylacetic acid is an auxin influx inhibitor. It is one of the major chlorinated metabolite of chlorotyrosine.

上流・下流製品情報

上流原料

下流製品

3-クロロ-4-ヒドロキシベンゼン酢酸メチル

サプライヤー93 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

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

上海策嵘生物科技有限公司[email protected]

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

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

補足説明

定義ChEBI: A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-hydroxyphenyl group. It is a major chlorinated metabolite of chlorotyrosine.