3-(2-Fluorophenyl)propanoic acid

HCID 2063866

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Grundinformationen

CAS: 1643-26-1
Standard-SMILES: O=C(O)CCc1ccccc1F
InChIKey: GUZLQEOSDXLCKX-UHFFFAOYSA-N
Summenformel: C9H9FO2
Durchschnittliche Molmasse: 168,16 g/mol
Monoisotopische Masse: 168,05865769

Namen und Bezeichner

Bevorzugter Name: 3-(2-Fluorophenyl)propanoic acid
IUPAC: 3-(2-fluorophenyl)propanoic acid
Englischer Name: 3-(2-Fluorophenyl)propionic acid
Summenformel: C9H9FO2
Molmasse: 168.16

Namen und Synonyme

3-(2-fluorophenyl)propanoic acidRefChem:491041625-754-33-(2-Fluorophenyl)propionic acid1643-26-1Benzenepropanoic acid, 2-fluoro-MFCD013108202-Fluoro-benzenepropanoic acid3-(2-Fluoro-phenyl)-propionic acidSCHEMBL246473F9995-0946SCHEMBL1510252

Weitere Namen anzeigen

AKOS BC-27012μ-FluorocinnamideTIMTEC-BB SBB010203ASINEX-REAG BAS 128203902-Fluorophenylpropionic acid2-fluorobenzenepropionic acid2-FLOURO PHENYL PROPIONICACID

SCHEMBL6964948SCHEMBL29444401DTXSID00366370ALBB-0232573- (2-fluorophenyl) propionic acidAB3822BBL025641SBB010203

Datenbank-Bezeichner

CAS: 1643-26-1
PubChem CID: 2063866
DTXSID: DTXSID00366370
EC Number: 625-754-3
Nikkaji: J2.123.014F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 159

Physikochemische Eigenschaften

Schmelzpunkt: 74 · 74-78 °C
Siedepunkt: 273.7 · 273.7±15.0 °C(Predicted)
Dichte: 1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 4.65 · 4.65±0.10(Predicted)
InChI: 1S/C9H9FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey: GUZLQEOSDXLCKX-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccccc1F
CAS Datenbank: 1643 · 1643-26-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (87%): 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 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.