4-Ethylbenzoic Acid (HCID 12086)

개요

4-Ethylbenzoic acid is a member of benzoic acids.

이름 및 식별자

우선 이름: 4-Ethylbenzoic Acid
IUPAC: 4-ethylbenzoic acid
현지명: 4-에틸벤조산
영어명: 4-Ethylbenzoic acid
분자식: C9H10O2
분자량: 150.17

이름 및 동의어

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

이름 더 보기

4-에틸벤조산4-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 134

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

LogP · 2건

2.89

2.85

Melting Point112 - 113 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 112 · 112-113 °C(lit.)
끓는 점: 271.51 °C · 271.51°C (estimate)
밀도: 1.0937 · 1.0937 (estimate)
굴절률: 1.5188 · 1.5188 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
산도 계수 (pKa): 1 · pK1:4.35 (25°C)
물리적 상태: 가루
색상: 흰색에서 베이지색
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
NIST: 4 · 4-Ethylbenzoic acid(619-64-7)
EPA: 4 · Benzoic acid, 4-ethyl- (619-64-7)

화학적 성질

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.

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (43.8%)

안전 데이터

wgk: 3
HS 번호: 29163900
risk_code: 22-36/37
hazard_code: Xn,Xi
safety_code: 22-24/25-37/39-26
기존화학 물질: KE-13539
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsMembrane

응용 분야

용도4-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.

일반 설명4-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].

제조 방법 · 1건

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.