4-Ethylbenzoesaeure

4-Ethylbenzoic Acid

HCID 12086CAS 619-64-7

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Grundinformationen

Standard-SMILES: CCc1ccc(C(=O)O)cc1
InChIKey: ZQVKTHRQIXSMGY-UHFFFAOYSA-N
Summenformel: C9H10O2
Durchschnittliche Molmasse: 150,17 g/mol
Monoisotopische Masse: 150,06807956

Überblick

4-Ethylbenzoic acid is a member of benzoic acids.

Namen und Bezeichner

Bevorzugter Name: 4-Ethylbenzoic Acid
IUPAC: 4-ethylbenzoic acid
Lokaler Name: 4-Ethylbenzoesaeure
Englischer Name: 4-Ethylbenzoic acid
Summenformel: C9H10O2
Molmasse: 150.17

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 134

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

LogP · 2 Einträge

2.89

2.85

Melting Point112 - 113 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 112 · 112-113 °C(lit.)
Siedepunkt: 271.51 °C · 271.51°C (estimate)
Dichte: 1.0937 · 1.0937 (estimate)
Brechungsindex: 1.5188 · 1.5188 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
pka: 1 · pK1:4.35 (25°C)
Aggregatzustand: Powder
Farbe: White to beige
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 Datenbank: 619 · 619-64-7(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Ethylbenzoic acid(619-64-7)
EPA chemische Informationen: 4 · Benzoic acid, 4-ethyl- (619-64-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (43.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29163900
risk_code: 22-36/37
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25-37/39-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Anwendungen

Verwenden4-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.

Darstellung · 1 Eintrag

synthetischeThe 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.