4-クロロフタル酸

4-Chlorophthalic acid

HCID 6964CAS 89-20-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(Cl)cc1C(=O)O
InChIKey: DVIPPHSQIBKWSA-UHFFFAOYSA-N
分子式: C8H5ClO4
平均分子量: 200.57 g/mol
単同位体質量: 199.98763632

名称と識別子

優先名称: 4-Chlorophthalic acid
IUPAC: 4-chlorophthalic acid
現地名: 4-クロロフタル酸
英語名: 4-Chlorophthalic acid
分子式: C8H5ClO4
分子量: 200.58

名称と別名

4-CHLOROPHTHALIC ACID1,2-Benzenedicarboxylic acid, 4-chloro-Phthalic acid, 4-chloro-UNII-F7T40O3AM64-CHLORO-1,2-BENZENEDICARBOXYLIC ACIDF7T40O3AM6EINECS 201-886-3NSC 57755NSC-57755J95.379BDTXSID2045022RefChem:98611

名称をさらに表示

4-クロロ-1,2-ベンゼンジカルボン酸4-クロロフタル酸4-クロロ-O-フタル酸4クロロフタル酸4-ChlorophthalicaciP-CHLOROPHTHALIC ACID4-chloro-o-phthalic acid

DTXCID0025022Phthalic acid, 4-chloro-(8CI)201-886-3DVIPPHSQIBKWSA-UHFFFAOYSA-NInChI=1/C8H5ClO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,1389-20-34-chlorobenzene-1,2-dicarboxylic acidMFCD00044755

データベース識別子

CAS: 89-20-3
PubChem CID: 6964
DTXSID: DTXSID2045022
UNII: F7T40O3AM6
EC Number: 201-886-3
Nikkaji: J95.379B

物性

構造計算による物性

XLogP: 2.4
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 228

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Collision Cross Section132.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044442]

物理化学的性質

融点: 157 °C · 157 °C
沸点: 399.5 · 399.5±27.0 °C(Predicted)
比重(密度): 1.586 · 1.586±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.88 · 2.88±0.10(Predicted)
CAS データベース: 89 · 89-20-3(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,2-Benzenedicarboxylic acid, 4-chloro- (89-20-3)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: 1,2-Benzenedicarboxylic acid, 4-chloro-

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing Information1,2-Benzenedicarboxylic acid, 4-chloro-: ACTIVE

応用分野 · 1 件

説明4-Chlorophthalic acid is converted into biphenyltetracarboxylic acid by dehalogenation and quantitative reaction, and this compound is useful in industry as a raw material for, for example, heat-resistant resins and resin plasticizers. A known method for producing 4-chlorophthalic acid is, for example, a method of chlorinating phthalic acid in an aqueous medium in the presence of caustic alkali. A common method is to use a caustic alkali aqueous solution in which chlorine is dissolved as a bed solution. Chlorine gas is supplied to react.