5-(4-クロロフェニル)-2-焦性粘液酸

5-(4-Chlorophenyl)-2-furoic acid

HCID 726693CAS 41019-45-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: XIPQHWUSDHTXOO-UHFFFAOYSA-N
分子式: C11H7ClO3
平均分子量: 222.62 g/mol
単同位体質量: 222.00837176

概要

5-(4-Chlorophenyl)-2-furoic acid is a furoic acid.

名称と識別子

優先名称: 5-(4-Chlorophenyl)-2-furoic acid
IUPAC: 5-(4-chlorophenyl)furan-2-carboxylic acid
現地名: 5-(4-クロロフェニル)-2-焦性粘液酸
英語名: 5-(4-Chlorophenyl)-2-furoic acid
分子式: C11H7ClO3
分子量: 222.62

名称と別名

5-(4-Chlorophenyl)-2-furoic acid41019-45-8DTXSID10352441RefChem:299878DTXCID80303506628-208-25-(4-chlorophenyl)furan-2-carboxylic Acid5-(4-Chloro-phenyl)-furan-2-carboxylic acidMFCD002165872-Furancarboxylic acid, 5-(4-chlorophenyl)-CHEMBL197430Acid, 62

名称をさらに表示

5-(4-クロロフェニル)-2-焦性粘液酸5‐(4‐クロロフェニル)‐2‐焦性粘液酸5-(4-クロロフェニル)-2-フロ酸AKOS BAR-0043ASISCHEM T31175IFLAB-BB F0722-7390ART-CHEM-BB B025312RARECHEM AL BO 1471TIMTEC-BB SBB0033385-(4-chlorophenyl)-2-acid5-(4-Chlorphenyl)-furan-2-carbonsure5-(4-Chlorophenyl)-2-furoic acid 97%

5-(p-chlorophenyl)furoic acid5-(4-chlorophenyl)furoic acidorb3030787SCHEMBL12862185-(p-Chlorophenyl)-2furoic acidCHEBI:194673XIPQHWUSDHTXOO-UHFFFAOYSA-NBDBM773771

データベース識別子

CAS: 41019-45-8
PubChem CID: 726693
DTXSID: DTXSID10352441
ChEMBL: CHEMBL197430
ChEBI: CHEBI:194673
EC Number: 628-208-2
Nikkaji: J1.044.107B

物性

構造計算による物性

XLogP: 3.1
極性表面積: 50.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 236

物理化学的性質

融点: 198 · 198-201 °C (dec.)(lit.)
沸点: 394.4 · 394.4±32.0 °C(Predicted)
比重(密度): 1.374 · 1.374±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 3 · 3.00±0.10(Predicted)
外見: 粉
色: ペールブラウン
InChI: 1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey: XIPQHWUSDHTXOO-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(o1)-c2ccc(Cl)cc2
CAS データベース: 41019 · 41019-45-8(CAS DataBase Reference)

化学的性質

化学的特性Pale brown 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 39 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29321900
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: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明5-(4-Chlorophenyl)-2-furoic acid (5-(4-chlorophenyl)-2-furancarboxylic acid) is a 5-aryl-2-furancarboxylic acid. It has been synthesized by oxidation of the corresponding furaldehyde with silver nitrate and sodium hydroxide. It serves as an intermediate for the synthesis of 5-(5-aryl-2-furyl)-tetrazol-1-ylacetic acids, which are employed in the synthesis of semisynthetic cephalosporines.