5,5,5-trifluoropentanoic Acid

HCID 2782446

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Grundinformationen

CAS: 407-62-5
Standard-SMILES: O=C(O)CCCC(F)(F)F
InChIKey: RUEXKRNFAABHHU-UHFFFAOYSA-N
Summenformel: C5H7F3O2
Durchschnittliche Molmasse: 156,1 g/mol
Monoisotopische Masse: 156,03981412

Namen und Bezeichner

Bevorzugter Name: 5,5,5-trifluoropentanoic Acid
IUPAC: 5,5,5-trifluoropentanoic acid
Englischer Name: 5,5,5-Trifluoropentanoic acid
Summenformel: C5H7F3O2
Molmasse: 156.1

Namen und Synonyme

5,5,5-trifluoropentanoic Acid407-62-5DTXSID30382088RefChem:298218DTXCID50333113674-878-45,5,5-trifluorovaleric acidMFCD02262192Pentanoic acid, 5,5,5-trifluoro-SCHEMBL565341CS-M3258FD15007

Weitere Namen anzeigen

5,5,5-Trifluorovaleric ac5,5,5-Trifluoropentanoicacid97%5,5,5-Trifluoropentanoic acid 97%

AS-48902SY032186Z12016217445,5,5-TRIFLUOROPENTANOICACID5-trifluoropentanoic acidAM20100087SCHEMBL8664404-trifluoromethyl butyric acid

Datenbank-Bezeichner

CAS: 407-62-5
PubChem CID: 2782446
DTXSID: DTXSID30382088
ChEMBL: CHEMBL4851445
EC Number: 674-878-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 10
Formalladung: 0
Komplexität: 119

Physikochemische Eigenschaften

Schmelzpunkt: 30 · 30-31°C
Siedepunkt: 94 · 94-95°C 15mm
Dichte: 1 · 1,293 g/cm3
Brechungsindex: 1.3632 · 1.3632
storage temp.: Store at room temperature
pka: 1 · pK1:4.50 (25°C)
Aggregatzustand: liquid
Farbe: Colourless
Wichte: 1.29 · 1.29
InChI: 1S/C5H7F3O2/c6-5(7,8)3-1-2-4(9)10/h1-3H2,(H,9,10)
InChIKey: RUEXKRNFAABHHU-UHFFFAOYSA-N
SMILES: OC(=O)CCCC(F)(F)F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2918300090
risk_code: 36/37/38-36
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden5,5,5-Trifluorovaleric Acid is used in the fluorination of mammalian cell surfaces via the sialic acid biosynthetic pathway. It is also used to prepare paddlewheel copper fluorinated alkyl/aryl carboxylate complexes.