CAS 619-64-7 4-Ethylbenzoic Acid (HCID 12086)

概要

4-Ethylbenzoic acid is a member of benzoic acids.

名称と識別子

優先名称: 4-Ethylbenzoic Acid
IUPAC: 4-ethylbenzoic acid
現地名: 4-エチル安息香酸
英語名: 4-Ethylbenzoic acid
分子式: C9H10O2
分子量: 150.17

名称と別名

4-ETHYLBENZOIC ACID619-64-7p-Ethylbenzoic acidBenzoic acid, 4-ethyl-9TKM8P0G6RNSC-59888DTXSID3073212RefChem:98893DTXCID1043178210-605-34-Ethyl Benzoic acidMFCD00002570

名称をさらに表示

4-エチル安息香酸p-エチル安息香酸4-エチルベンゼンカルボン酸4‐エチル安息香酸4-ethylbenzoateThe ethyl benzoateRARECHEM AL BO 12814-Ethylbenzoesaeure4-EthylbenzoicAcid97%4-EthylbenzoicAcid>Benzoic acid, p-ethyl-

NSC598884-Ethylbenzoic acid, 99%MLS000849800ZQVKTHRQIXSMGY-UHFFFAOYSA-4-(Ethyl-1-13C)benzoic acidSTL168364SB66834NCGC00246660-01

データベース識別子

CAS: 619-64-7
PubChem CID: 12086
DTXSID: DTXSID3073212
ChEMBL: CHEMBL100768
ChEBI: CHEBI:90074
UNII: 9TKM8P0G6R
EC Number: 210-605-3
Nikkaji: J1.670E

物性

構造計算による物性

XLogP: 2.9
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: 134

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

LogP · 2 件

2.89

2.85

Melting Point112 - 113 °C

Physical DescriptionSolid

物理化学的性質

融点: 112 · 112-113 °C(lit.)
沸点: 271.51 °C · 271.51°C (estimate)
比重(密度): 1.0937 · 1.0937 (estimate)
屈折率: 1.5188 · 1.5188 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（少量）、メタノール（少量）
酸解離定数(Pka): 1 · pK1:4.35 (25°C)
外見: 粉
色: 白からベージュ
BRN: 2041840 · 2041840
InChI: InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey: ZQVKTHRQIXSMGY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(CC)C=C1
CAS データベース: 619 · 619-64-7(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Ethylbenzoic acid(619-64-7)
EPAの化学物質情報: 4 · Benzoic acid, 4-ethyl- (619-64-7)

化学的性質

化学的特性It is a white to beige powder with a melting point of 112-113℃. It is not soluble in water, but can be dissolved in benzene and toluene.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (43.8%): 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 16 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

Hazard Classes and CategoriesSkin Irrit. 2 (43.8%)

安全データ

wgk: 3
hs_code: 29163900
risk_code: 22-36/37
化審法: (3)-3543
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25-37/39-26
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsMembrane

応用分野

使用4-Ethylbenzoic acid was used in the synthesis of ethyl 4-vinyl-α-cyano-β-phenylcinnamate. It was also used to functionalize the edge of “pristine” graphite in the presence of polyphosphoric acid/phosphorus pentoxide.

一般的な説明4-Ethylbenzoic acid reacts with lanthanum nitrate in aqueous solution to yield the polymer catena-poly[[aqua(4-ethylbenzoic acid-κO)lanthanum(III)]-tri-μ-4-ethylbenzoato].

調製方法 · 1 件

製造方法The preparation of 4-ethylbenzoic acid can be done in the following steps:1. Add ethylbenzene and trichloroacetaldehyde in the reaction kettle.2. Add anhydrous aluminum trichloride in batches at 0 °C.3. Stir and react at -10 ~ 0 °C for 2 hours after the addition.4. Add dilute hydrochloric acid to the mixed solution to decompose the remaining aluminum trichloride.5. Wash with NaHCO3 and water.6. Distill the organic layer to recover ethylbenzene.7. Distill to obtain p-ethylbenzene-2,2,2-trichloroethanol.8. Dissolve the trichloroethanol in methanol.9. Add NaOH solution and stir.10. Add dropwise 30% hydrogen peroxide aqueous solution to the mixture.11. Stir until the trichloroethanol disappears.12. Acidify with HCl to obtain crystalline 4-ethylbenzoic acid.