3-Phenoxyphenylacetic acid

HCID 141749CAS 32852-81-6

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Grundinformationen

Standard-SMILES: O=C(O)Cc1cccc(Oc2ccccc2)c1
InChIKey: LEMRHTTWKDVQEI-UHFFFAOYSA-N
Summenformel: C14H12O3
Durchschnittliche Molmasse: 228,24 g/mol
Monoisotopische Masse: 228,07864424

Namen und Bezeichner

Bevorzugter Name: 3-Phenoxyphenylacetic acid
IUPAC: 2-(3-phenoxyphenyl)acetic acid
Englischer Name: 3-Phenoxyphenylacetic acid
Summenformel: C14H12O3
Molmasse: 228.24

Namen und Synonyme

3-Phenoxyphenylacetic acidBenzeneacetic acid, 3-phenoxy-3-Phenoxybenzeneacetic acidH66Y3PYX9NUNII-H66Y3PYX9NDTXSID60186511RefChem:95299DTXCID00109002625-222-0LEMRHTTWKDVQEI-UHFFFAOYSA-N32852-81-62-(3-phenoxyphenyl)acetic acid

Weitere Namen anzeigen

AKOS BC-3046TIMTEC-BB SBB005898RARECHEM AL BO 03383-PHENOXYPHENYLACETIC2-(3-phenoxyphenyl)aceticaci3-Phenoxyphenylacetic acid 98%3-Phenoxyphenylacetic acid ,98%2-[3-(phenoxy)phenyl]ethanoic acid

(3-phenoxyphenyl)acetic acidMFCD00016826CHEMBL107066(3-Phenoxy-phenyl)-acetic acidRU 51423-PhenoxyphenylaceticacidFenoprofen Impurity Cm-phenoxyphenylacetic acid

Datenbank-Bezeichner

CAS: 32852-81-6
PubChem CID: 141749
DTXSID: DTXSID60186511
ChEMBL: CHEMBL107066
UNII: H66Y3PYX9N
EC Number: 625-222-0
Nikkaji: J883.043F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 246

Physikochemische Eigenschaften

Schmelzpunkt: 88 · 88-91 °C (lit.)
Siedepunkt: 385.4 · 385.4±25.0 °C(Predicted)
Dichte: 1.217 · 1.217±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.15 · 4.15±0.10(Predicted)
BRN: 2730540 · 2730540
InChI: 1S/C14H12O3/c15-14(16)10-11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
InChIKey: LEMRHTTWKDVQEI-UHFFFAOYSA-N
SMILES: OC(=O)Cc1cccc(Oc2ccccc2)c1
CAS Datenbank: 32852 · 32852-81-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.