3-(3-Bromo-4-fluorophenyl)-2-propenoic acid

HCID 688311CAS 160434-49-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)C=Cc1ccc(F)c(Br)c1
InChIKey: ZNIGVADAKXOMQH-UHFFFAOYSA-N
Summenformel: C9H6BrFO2
Durchschnittliche Molmasse: 245,04 g/mol
Monoisotopische Masse: 243,95352

Namen und Bezeichner

Bevorzugter Name: 3-(3-Bromo-4-fluorophenyl)-2-propenoic acid
IUPAC: 3-(3-bromo-4-fluorophenyl)prop-2-enoic acid
Englischer Name: 3-Bromo-4-fluorocinnamic acid
Summenformel: C9H6BrFO2
Molmasse: 245.05

Namen und Synonyme

DTXSID4012619203-(3-BROMO-4-FLUOROPHENYL)-2-PROPENOIC ACIDRefChem:491766DTXCID101692611160434-49-13-(3-bromo-4-fluorophenyl)prop-2-enoic acid3-(3-bromo-4-fluoro-phenyl)prop-2-enoic Acid(E)-3-(3-bromo-4-fluoro-phenyl)prop-2-enoic acidSCHEMBL290719ZNIGVADAKXOMQH-UHFFFAOYSA-NAKOS0281100843-(3-bromo-4-fluorophenyl)acrylic acid

Weitere Namen anzeigen

CAS:160434-49-1TIMTEC-BB SBB003187RARECHEM BK HW 01933-Bromo-4-fluorociamicacid3-Bromo-4-fluorocinnamic acid3-Bromo-4-fluorocinnamicacid99%3-Bromo-4-fluorocinnamic acid 99%3-BROMO-4-FLUOROCINNAMIC ACID USP/EP/BP(E)-3-(3-bromo-4-fluorophenyl)acrylic acid

3-(3-Bromo-4-fluoro-phenyl)-acrylic acidDB-043457

Datenbank-Bezeichner

CAS: 160434-49-1
PubChem CID: 688311
DTXSID: DTXSID401261920
EC Number: 605-209-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 218

Physikochemische Eigenschaften

Schmelzpunkt: 189 · 189-192 °C
Siedepunkt: 337.4 · 337.4±32.0 °C(Predicted)
Dichte: 1.6228 · 1.6228 (rough estimate)
Brechungsindex: 1.424 · 1.4240 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.25 · 4.25±0.10(Predicted)
BRN: 8977970 · 8977970
CAS Datenbank: 160434 · 160434-49-1(CAS DataBase Reference)

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 (100%): 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 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.