3-Chlorophenylacetic acid (HCID 15879)

名称と識別子

優先名称: 3-Chlorophenylacetic acid
IUPAC: 2-(3-chlorophenyl)acetic acid
現地名: 3-クロロフェニル酢酸
英語名: 3-Chlorophenylacetic acid
分子式: C8H7ClO2
分子量: 170.59

名称と別名

3-CHLOROPHENYLACETIC ACID1878-65-52-(3-chlorophenyl)acetic acidm-Chlorophenylacetic acidBenzeneacetic acid, 3-chloro-(3-chlorophenyl)acetic acid3-Chlorobenzeneacetic acidAcetic acid, (m-chlorophenyl)-(m-Chlorophenyl)acetic acidF3JK7EW3SXEINECS 217-520-0DTXSID5075151

名称をさらに表示

3-クロロフェニル酢酸3-クロロベンゼン酢酸m-クロロフェニル酢酸(3-クロロフェニル)酢酸3クロロフェニル酢酸3‐クロロフェニル酢酸2-(3-クロロフェニル)酢酸AMG-232-0013-chloroacetate3-- acetic acidRARECHEM AL BO 01223-chlorophenylaceticm-Chlorophenylacetic3-ChlorphenylessigsαureBetween the acid chloride

NSC 87556NSC-87556BENZENEACETIC ACID, M-CHLORO-RefChem:500510CHEMBL-335792DTXCID3035925Benzeneacetic acid, 3-chloro-(9CI)Acetic acid, (m-chlorophenyl)-(8CI)

データベース識別子

CAS: 1878-65-5
PubChem CID: 15879
DTXSID: DTXSID5075151
ChEMBL: CHEMBL335792
UNII: F3JK7EW3SX
EC Number: 217-520-0
Nikkaji: J147C

物性

構造計算による物性

XLogP: 2.1
極性表面積: 37.3 Å²
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
形式電荷: 0
複雑度: 147

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

LogP2.09

物理化学的性質

融点: 76 · 76-79 °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: 0.1 g/mL、透明、無色 · メタノール: 0.1 g/mL、透明、無色
酸解離定数(Pka): 4.14 · 4.14(at 25℃)
外見: 光沢のあるフレークとチャンク
色: 白い
BRN: 2045103 · 2045103
InChI: InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: WFPMUFXQDKMVCO-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(Cl)=C1
CAS データベース: 1878 · 1878-65-5(CAS DataBase Reference)
NISTの化学物質情報: (M-chlorophenyl)acetic acid(1878-65-5)
EPAの化学物質情報: 3 · 3-Chlorophenylacetic acid (1878-65-5)

化学的性質

化学的特性WHITE SHINY FLAKES AND CHUNKS

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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzeneacetic acid, 3-chloro-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29163900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用Ortho-, meta-, and para-chlorophenylacetic acids are all potent plant growth regulators and herbicides. 3-Chlorophenylacetic acid is the meta-isomer among them. Chlorophenylacetic acids are used in the synthesis of oxindoles and organoantimony complexes; the resulting compounds exhibit biocidal, fungicidal, and antioxidant properties[1].

調製方法 · 1 件

純化方法Crystallise the acid from EtOH/water, or as needles from *C6H6 or H2O (charcoal). The acid chloride (prepared by boiling with SOCl2) has b 127-129o/15mm. [Dippy & Williams J Chem Soc 161 1934, Misra & Shukla J Indian Chem Soc 28 480 1951, Beilstein 9 III 2263, 9 IV 1674.]