3-Fluorphenylessigsure

3-Fluorophenylacetic acid

HCID 67617CAS 331-25-9

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Grundinformationen

Standard-SMILES: O=C(O)Cc1cccc(F)c1
InChIKey: YEAUYVGUXSZCFI-UHFFFAOYSA-N
Summenformel: C8H7FO2
Durchschnittliche Molmasse: 154,14 g/mol
Monoisotopische Masse: 154,04300762

Namen und Bezeichner

Bevorzugter Name: 3-Fluorophenylacetic acid
IUPAC: 2-(3-fluorophenyl)acetic acid
Lokaler Name: 3-Fluorphenylessigsure
Englischer Name: 3-Fluorophenylacetic acid
Summenformel: C8H7FO2
Molmasse: 154.14

Namen und Synonyme

3-Fluorophenylacetic acidBenzeneacetic acid, 3-fluoro-m-Fluorophenylacetic acid(m-Fluorophenyl)acetic acid3-Fluorophenlacetic acidEINECS 206-360-7NSC 88344DTXSID0059821RefChem:93968DTXCID4038633206-360-7YEAUYVGUXSZCFI-UHFFFAOYSA-N

Weitere Namen anzeigen

RARECHEM AL BO 01213-FluorophenylaceticBetween the fluorine acid3-fluoro-benzeneaceticaci3-fluoro-benzeneacetic acid3-Fluorophenylaceticacid98%

331-25-92-(3-fluorophenyl)acetic acid(3-fluorophenyl)acetic acidAcetic acid, (m-fluorophenyl)-MFCD000043314CP7BU47LDNSC-883443-Fluorophenyl acetic acid

Datenbank-Bezeichner

CAS: 331-25-9
PubChem CID: 67617
DTXSID: DTXSID0059821
ChEMBL: CHEMBL136104
UNII: 4CP7BU47LD
EC Number: 206-360-7
Nikkaji: J193.761H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Physikochemische Eigenschaften

Schmelzpunkt: 42 · 42-44 °C (lit.)
Siedepunkt: 151 °C · 151 °C
Dichte: 1.185 · 1.1850 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.1 · 4.10±0.10(Predicted)
Farbe: White to Almost white
Wasserlöslichkeit: Slightly soluble in chloroform and methanol. Insoluble in water.
BRN: 775898 · 775898
InChI: InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: YEAUYVGUXSZCFI-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(F)=C1
CAS Datenbank: 331 · 331-25-9(CAS DataBase Reference)
NIST chemische Informationen: M-fluorophenylacetic acid(331-25-9)
EPA chemische Informationen: 3 · Benzeneacetic acid, 3-fluoro- (331-25-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (18.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (16.7%): 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 48 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (18.8%)；STOT SE 3 (16.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163900
risk_code: 38-36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzeneacetic acid, 3-fluoro-: INACTIVE

Anwendungen

Verwenden3-Fluorophenylacetic acid has been used as building block to synthesize the pentaamine and bis-heterocyclic libraries. It is also used as a medicine intermediates.