(α,α,α-Trifluor-4-tolyl)essigsaeure

(alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acid

HCID 118342CAS 32857-62-8

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Grundinformationen

Standard-SMILES: O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIKey: HNORVZDAANCHAY-UHFFFAOYSA-N
Summenformel: C9H7F3O2
Durchschnittliche Molmasse: 204,15 g/mol
Monoisotopische Masse: 204,03981412

Namen und Bezeichner

Bevorzugter Name: (alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acid
IUPAC: 2-[4-(trifluoromethyl)phenyl]acetic acid
Lokaler Name: (α,α,α-Trifluor-4-tolyl)essigsaeure
Englischer Name: 4-(Trifluoromethyl)phenylacetic acid
Summenformel: C9H7F3O2
Molmasse: 204.15

Namen und Synonyme

32857-62-8Benzeneacetic acid, 4-(trifluoromethyl)-4-(TRIFLUOROMETHYL)BENZENEACETIC ACID(alpha,alpha,alpha-Trifluoro-4-tolyl)acetic acidEINECS 251-263-5DTXSID40186514RefChem:405672DTXCID80109005251-263-54-(Trifluoromethyl)phenylacetic acid2-(4-(trifluoromethyl)phenyl)acetic acid2-[4-(trifluoromethyl)phenyl]acetic acid

Weitere Namen anzeigen

AKOS BBS-00006832RARECHEM AL BO 0136TIMTEC-BB SBB000434TrifluoroMethyl on acid4-(Trifluoromethyl)Phenylaceti2-(4-(Trifluoromethyl)Phenyl)Acet(A,A,A-TRIFLUORO-P-TOLY)ACETIC ACID(α,α,α-Trifluoro-p-tolyl)acetic acid(à,à,à-trifluoro-p-tolyl)acetic acid

[4-(trifluoromethyl)phenyl]acetic acid4-Trifluoromethylphenylacetic acid(alpha,alpha,alpha-Trifluoro-p-tolyl)acetic acidMFCD00004352p-(TRIFLUOROMETHYL)PHENYLACETIC ACIDp-Trifluoromethylphenylacetic acid4-trifluoromethylphenyl acetic acid(4-trifluoromethyl-phenyl)acetic acid

Datenbank-Bezeichner

CAS: 32857-62-8
PubChem CID: 118342
DTXSID: DTXSID40186514
UNII: WRH9JL4FEE
EC Number: 251-263-5
Nikkaji: J236.229E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 205

Experimentelle und physikochemische Eigenschaften

LogP2.45

Physikochemische Eigenschaften

Schmelzpunkt: 82 · 82-85 °C(lit.)
Siedepunkt: 203 °C · 203°C (rough estimate)
Dichte: 1.2815 · 1.2815 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 4.01 · 4.01±0.10(Predicted)
Aggregatzustand: Crystals or Crystalline Powder
Farbe: White to very pale yellow
BRN: 2267687 · 2267687
InChI: 1S/C9H7F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey: HNORVZDAANCHAY-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(cc1)C(F)(F)F
CAS Datenbank: 32857 · 32857-62-8(CAS DataBase Reference)
NIST chemische Informationen: («ALPHA»,«alpha»,«alpha»-trifluoro-p-tolyl)-acetic acid(32857-62-8)

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 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 CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-(Trifluoromethyl)benzeneacetic Acid is an intermediate used to synthesize PPARγ/δ dual agonists via solid-Phase parallel synthesis. It was also used to prepare heterocyclic xanthine derivatives as highly potent and selective human A2B adenosine receptor antagonists.