4-ethoxyphenylessigsure

Benzeneacetic acid, 4-ethoxy-

HCID 78631CAS 4919-33-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CCOc1ccc(CC(=O)O)cc1
InChIKey: ZVVWZNFSMIFGEP-UHFFFAOYSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Namen und Bezeichner

Bevorzugter Name: Benzeneacetic acid, 4-ethoxy-
IUPAC: 2-(4-ethoxyphenyl)acetic acid
Lokaler Name: 4-ethoxyphenylessigsure
Englischer Name: 4-ETHOXYPHENYLACETIC ACID
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

4-Ethoxyphenylacetic acidBenzeneacetic acid, 4-ethoxy-Pinstatic acidEINECS 225-545-3DTXSID6063648RefChem:562867DTXCID5040673225-545-34919-33-92-(4-ethoxyphenyl)acetic acid(4-ethoxyphenyl)acetic acidp-Ethoxyphenylacetic acid

Weitere Namen anzeigen

ASISCHEM D13368VITAS-BB TBB000370RARECHEM AL BO 0341P-ETHOXY-A-TOLUIC ACID4-ethoxy-benzeneaceticaci2-(4-ethoxyphenyl)acetate

MFCD000043462-(4-Ethoxyphenyl)ethanoic Acidpara-Ethoxyphenylacetic acidYI6MJV8YN5HCREnamine_0048284-Ethoxybenzeneacetic acip-ethoxyphenyl acetic acid

Datenbank-Bezeichner

CAS: 4919-33-9
PubChem CID: 78631
DTXSID: DTXSID6063648
UNII: MJV8YN5HCR
EC Number: 225-545-3
Nikkaji: J5.200K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 87 · 87-90 °C(lit.)
Siedepunkt: 318.5 · 318.5±17.0℃ (760 Torr)
Dichte: 1.144 · 1.144±0.06 g/cm3 (20 ºC 760 Torr)
Brechungsindex: 1.543 · 1.5430 (estimate)
Flammpunkt: 125.8 · 125.8±14.4℃
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 4.46 · 4.46±0.10(Predicted)
Farbe: White to beige
BRN: 1103143 · 1103143
InChI: InChI=1S/C10H12O3/c1-2-13-9-5-3-8(4-6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey: ZVVWZNFSMIFGEP-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(OCC)C=C1
CAS Datenbank: 4919 · 4919-33-9(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzeneacetic acid, 4-ethoxy- (4919-33-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 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.