3-(3-Trifluoromethylphenyl)propanoic acid

HCID 2777683CAS 585-50-2

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Grundinformationen

Standard-SMILES: O=C(O)CCc1cccc(C(F)(F)F)c1
InChIKey: YLTJJMIWCCJIHI-UHFFFAOYSA-N
Summenformel: C10H9F3O2
Durchschnittliche Molmasse: 218,17 g/mol
Monoisotopische Masse: 218,05546419

Namen und Bezeichner

Bevorzugter Name: 3-(3-Trifluoromethylphenyl)propanoic acid
IUPAC: 3-[3-(trifluoromethyl)phenyl]propanoic acid
Englischer Name: 3-(3-Trifluoromethylphenyl)propionic acid
Summenformel: C10H9F3O2
Molmasse: 218.17

Namen und Synonyme

3-(3-TRIFLUOROMETHYLPHENYL)PROPANOIC ACIDRefChem:492218585-50-23-(3-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID3-(3-(trifluoromethyl)phenyl)propanoic acid3-[3-(trifluoromethyl)phenyl]propanoic AcidMFCD00090487Cinacalcet (m5)m-(Trifluoromethyl)hydrocinnamic acidBENZENEPROPANOIC ACID, 3-(TRIFLUOROMETHYL)-3-TRIFLUOROMETHYLBENZENEPROPANOIC ACID3-[3-(Trifluoromethyl)phenyl]propionic acid

Weitere Namen anzeigen

Cinacalcet-26RARECHEM AL BO 1070Cinacalcet Impurity 393-Benzotrifluoridepropanoic acid3-(3-Trifluoromethylphenyl)propionic3-(3-Carboxyprop-1-yl)benzotrifluoride

3-(TRIFLUOROMETHYL)HYDROCINNAMIC ACIDSCHEMBL3653364U44XHH79H3-(TRIFLUOROMETHYL)PHENYLPROPIONIC ACIDAB032693-(3-trifluoromethyl-phenyl) -propionic acidUNII-4U44XHH79HCinacalcet Impurity 116

Datenbank-Bezeichner

CAS: 585-50-2
PubChem CID: 2777683
DTXSID: DTXSID00380617
UNII: 4U44XHH79H
EC Number: 639-439-3
Nikkaji: J1.645.233E

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: 225

Physikochemische Eigenschaften

Schmelzpunkt: 35 °C · 35°C(lit.)
Siedepunkt: 149 °C/11mmHg · 149°C/11mmHg(lit.)
Dichte: 1.307 · 1.307±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 4.56 · 4.56±0.10(Predicted)
Aggregatzustand: Oil
Farbe: Colourless
InChI: InChI=1S/C10H9F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKey: YLTJJMIWCCJIHI-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCC(=O)O
CAS Datenbank: 585 · 585-50-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (81.2%)

Sicherheitsdaten

hs_code: 2916399090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39

Chemie und Industrie

Anwendungen

Verwenden3-(3-Trifluoromethylphenyl)propionic Acid can be used as catalysts.

Verwenden3-(3-Trifluoromethylphenyl)propionic acid is used in the synthesis of Cinacalcet and also participates in the boron-catalyzed N-alkylation of amines of carboxylic acids.