3-(4-(Trifluoromethyl)phenyl)propionic Acid

HCID 3588736CAS 53473-36-2

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Grundinformationen

Standard-SMILES: O=C(O)CCc1ccc(C(F)(F)F)cc1
InChIKey: OEIUMLSCWINLBB-UHFFFAOYSA-N
Summenformel: C10H9F3O2
Durchschnittliche Molmasse: 218,17 g/mol
Monoisotopische Masse: 218,05546419

Namen und Bezeichner

Bevorzugter Name: 3-(4-(Trifluoromethyl)phenyl)propionic Acid
IUPAC: 3-[4-(trifluoromethyl)phenyl]propanoic acid
Englischer Name: 4-(TRIFLUOROMETHYL)HYDROCINNAMIC ACID
Summenformel: C10H9F3O2
Molmasse: 218.17

Namen und Synonyme

3-[4-(Trifluoromethyl)phenyl]propionic acid3-(4-(trifluoromethyl)phenyl)propionic acidRefChem:492550628-898-553473-36-24-(Trifluoromethyl)hydrocinnamic acid3-[4-(trifluoromethyl)phenyl]propanoic Acid3-(4-(trifluoromethyl)phenyl)propanoic acidMFCD00674032Cinacalcet Impurity 533-(4-Trifluromethylphenyl)propanoic acidBENZENEPROPANOIC ACID, 4-(TRIFLUOROMETHYL)-

Weitere Namen anzeigen

Cinacalcet-29Sinacase Impurity 53.Cinacalcet Impurity 42P-trifluoromethyl phenylpropionic acid4-(TRIFLUOROMETHYL)PHENYLPROPIONIC ACID4-(Trifluoromethyl)hydrocinnamic acid,95%

3-(4-Trifluoromethylphenyl)propionic acid4-trifluoromethylhydrocinnamic acidF9995-09604-(trifluoromethyl)-hydrocinnamic acid4-(tri-fluoromethyl)-hydrocinnamic acidP-Trifluoromethyl benzylacetic acid4-(Trifluoromethyl)benzenepropanoic Acid; 3-(4-Trifluoromethylphenyl)propionic Acid; 3-[4-(Trifluoromethyl)phenyl]propanoic Acid; 4-(Trifluoromethyl)hydrocinnamic Acid; 4-Trifluoromethylbenzenepropanoic Acid; p-(Trifluoromethyl)hydrocinnamic Acid3-(4-Trifluoromethyl-phenyl)-propionic acid

Datenbank-Bezeichner

CAS: 53473-36-2
PubChem CID: 3588736
DTXSID: DTXSID10393930
EC Number: 628-898-5
Nikkaji: J2.123.013H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 106 · 106-110 °C(lit.)
Siedepunkt: 0 °C · 0°C
Dichte: 1.307 · 1.307±0.06 g/cm3(Predicted)
Flammpunkt: 0 °C · 0°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 4.54 · 4.54±0.10(Predicted)
Aggregatzustand: Crystalline Powder or Solid
Farbe: White to light brown
InChI: InChI=1S/C10H9F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,3,6H2,(H,14,15)
InChIKey: OEIUMLSCWINLBB-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C(C(F)(F)F)C=C1
CAS Datenbank: 53473 · 53473-36-2(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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-(Trifluoromethyl)hydrocinnamic Acid acts as a reagent in the synthesis of (poly)fluorinated neprilysin inhibitor. It is also applied in pesticides, medicines, dyes and in functional materials preparation because of it’s excellent bioactive properties.