4-Fluoro-3-(trifluoromethyl)phenylacetic acid

HCID 2737593

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Grundinformationen

CAS: 220227-47-4
Standard-SMILES: O=C(O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: MGQPQAYFSXCYPW-UHFFFAOYSA-N
Summenformel: C9H6F4O2
Durchschnittliche Molmasse: 222,14 g/mol
Monoisotopische Masse: 222,03039208

Namen und Bezeichner

Bevorzugter Name: 4-Fluoro-3-(trifluoromethyl)phenylacetic acid
IUPAC: 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetic acid
Englischer Name: 4-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETIC ACID
Summenformel: C9H6F4O2
Molmasse: 222.14

Namen und Synonyme

4-Fluoro-3-(trifluoromethyl)phenylacetic acid220227-47-4DTXSID70372165RefChem:523191DTXCID30323198623-832-12-[4-fluoro-3-(trifluoromethyl)phenyl]acetic AcidMFCD000611904-Fluoro-3-(trifluoromethyl)phenylaceticacid4-fluoro-3-trifluoromethylphenylacetic acid[4-fluoro-3-(trifluoromethyl)phenyl]acetic acidAKOS005258532

Weitere Namen anzeigen

RARECHEM AL BO 05054-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETI&5-(Carboxymethyl)-2-fluorobenzotrifluoride4-Fluoro-3-(trifluoromethyl)benzeneacetic acid

PS-7829SY062429EN300-11377352-(4-fluoro-3-(trifluoromethyl)phenyl)acetic acid4-Fluoro-3-(trifluoromethyl)phenylacetic acid, 97%(4-fluoro-3-trifluorometBenzeneacetic acid, 4-fluoro-3-(trifluoromethyl)-SCHEMBL308545

Datenbank-Bezeichner

CAS: 220227-47-4
PubChem CID: 2737593
DTXSID: DTXSID70372165
EC Number: 623-832-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 239

Physikochemische Eigenschaften

Schmelzpunkt: 51 · 51-55 °C(lit.)
Siedepunkt: 263.1 · 263.1±35.0 °C(Predicted)
Dichte: 1.436 · 1.436±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: crystals
pka: 4.11 · 4.11±0.10(Predicted)
Farbe: Off-white
InChI: 1S/C9H6F4O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey: MGQPQAYFSXCYPW-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(F)c(c1)C(F)(F)F
CAS Datenbank: 220227 · 220227-47-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (95.1%): 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 41 reports by companies from 4 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.