4-クロロフェニル酢酸

(4-Chlorophenyl)acetic acid

HCID 15880CAS 1878-66-6
部分構造検索類似構造を探す

基本情報

標準SMILES
O=C(O)Cc1ccc(Cl)cc1
InChIKey
CDPKJZJVTHSESZ-UHFFFAOYSA-N
分子式
C8H7ClO2
平均分子量
170.59 g/mol
単同位体質量
170.01345714

概要

4-chlorophenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate.

名称と識別子

優先名称
(4-Chlorophenyl)acetic acid
IUPAC
2-(4-chlorophenyl)acetic acid
現地名
4-クロロフェニル酢酸
英語名
4-Chlorophenylacetic acid
分子式
C8H7ClO2
分子量
170.59

名称と別名

4-Chlorophenylacetic acid1878-66-62-(4-chlorophenyl)acetic acid(4-Chlorophenyl)acetic acidP-CHLOROPHENYLACETIC ACIDBenzeneacetic acid, 4-chloro-2-(p-Chlorophenyl)acetic acidDTXSID7062031CHEBI:30749RefChem:98605DTXCID8035926217-521-6
名称をさらに表示
4-クロロフェニル酢酸2-(4'-クロロフェニル)酢酸2-(4-クロロフェニル)酢酸(4-クロロフェニル)酢酸4-クロロベンゼン酢酸p-クロロフェニル酢酸4‐クロロフェニル酢酸PCPA4-ChlorophenylaceticNSC 14285ASISCHEM D133634-chloroacetate4-chlorobenzeneaRARECHEM AL BO 0132TIMTEC-BB SBB008374
4-Chlorobenzeneacetic acid(p-Chlorophenyl)acetic acidAcetic acid, (p-chlorophenyl)-MFCD00004344(4-chloro-phenyl)-acetic acid4chlorophenylacetic acidNSC-14285LLQ6PU28WR

データベース識別子

CAS
1878-66-6
PubChem CID
15880
DTXSID
DTXSID7062031
ChEBI
CHEBI:30749
UNII
LLQ6PU28WR
EC Number
217-521-6
Nikkaji
J7.798D

物性

構造計算による物性

XLogP
2.1
極性表面積
37.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
2
重原子数
11

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift
LogP2.2

物理化学的性質

融点
102 · 102-105 °C(lit.)
沸点
241.44 °C · 241.44°C (rough estimate)
比重(密度)
1.2315 · 1.2315 (rough estimate)
屈折率
1.566 · 1.5660 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
100 mg/mL、透明、微黄色 · エタノール：可溶100mg/mL、透明、微黄色

化学的性質

化学的特性white to cream colored powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H312 (55.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 78 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzeneacetic acid, 4-chloro-

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

Hazard Classes and CategoriesAcute Tox. 4 (55.1%)

安全データ

F
13
wgk
3
tsca
TSCA listed
rtecs
AG0590000
毒性
mouse,LD50,intraperitoneal,1350mg/kg (1350mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
hs_code
29163900

化学と産業

用途と製造

General Manufacturing InformationBenzeneacetic acid, 4-chloro-: ACTIVE
応用分野 · 2 件

用途有機合成原料。

一般的な説明4-Chlorophenylacetic acid possess anticancer properties. It is a novel therapeutic agent which can be useful in prevention or treatment of estrogen-sensitive breast cancer. It acts as carbon and energy supplement and is degraded by Pseudomonas sp. strain CBS3.

調製方法

純化方法Purify it as for 3-chlorophenylacetic acid. [Beilstein 9 III 2263, 9 IV 1674.]

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

補足説明

定義ChEBI: A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group.

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