4-Ethoxybenzoesure

4-Ethoxybenzoic acid

HCID 12093CAS 619-86-3

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Grundinformationen

Standard-SMILES: CCOc1ccc(C(=O)O)cc1
InChIKey: SHSGDXCJYVZFTP-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Namen und Bezeichner

Bevorzugter Name: 4-Ethoxybenzoic acid
IUPAC: 4-ethoxybenzoic acid
Lokaler Name: 4-Ethoxybenzoesure
Englischer Name: 4-Ethoxybenzoic acid
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

4-ETHOXYBENZOIC ACIDp-Ethoxybenzoic acidBenzoic acid, 4-ethoxy-Benzoic acid, p-ethoxy-UNII-TZR23XEQ7WTZR23XEQ7Wpara-Ethoxybenzoic acidNSC 8705NSC-8705EINECS 210-616-3AI3-20152DTXSID2060709

Weitere Namen anzeigen

NSC8705ACS 0393AKOS BBB/248AKOS BBS-00003741P-CARBOXYPHENETOLEthoxybenzoic aciRARECHEM AL BO 0060

4-ethoxybenzoate4-Ethoxy-benzoateRefChem:98837Benzoic acid, p-ethoxy-(8CI)DTXCID5043182210-616-3InChI=1/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11SHSGDXCJYVZFTP-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 619-86-3
PubChem CID: 12093
DTXSID: DTXSID2060709
ChEMBL: CHEMBL324769
UNII: TZR23XEQ7W
EC Number: 210-616-3
Nikkaji: J26.915H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 148

Physikochemische Eigenschaften

Schmelzpunkt: 197 · 197-199 °C(lit.)
Siedepunkt: 254.38 °C · 254.38°C (rough estimate)
Dichte: 1.1708 · 1.1708 (rough estimate)
Dampfdruck: 0.071 Pa · 0.071Pa at 25℃
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: almost transparency in hot Methanol
Aggregatzustand: powder to crystal
pka: 4.49 · 4.49±0.10(Predicted)
Farbe: White to Almost white
Wasserlöslichkeit: 583 mg/L · 583mg/L at 25℃
BRN: 2207349 · 2207349
InChI: 1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey: SHSGDXCJYVZFTP-UHFFFAOYSA-N
SMILES: CCOc1ccc(cc1)C(O)=O
LogP: 2.39 · 2.39
CAS Datenbank: 619 · 619-86-3(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Ethoxybenzoic acid(619-86-3)
EPA chemische Informationen: 4 · Benzoic acid, 4-ethoxy- (619-86-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.