2,2-Difluoro-4-pentenoic acid

HCID 11954656CAS 55039-89-9

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Grundinformationen

Standard-SMILES: C=CCC(F)(F)C(=O)O
InChIKey: LHOKYUDUAYXFGF-UHFFFAOYSA-N
Summenformel: C5H6F2O2
Durchschnittliche Molmasse: 136,1 g/mol
Monoisotopische Masse: 136,03358587

Namen und Bezeichner

Bevorzugter Name: 2,2-Difluoro-4-pentenoic acid
IUPAC: 2,2-difluoropent-4-enoic acid
Englischer Name: 2,2-Difluoropent-4-enoic acid
Summenformel: C5H6F2O2
Molmasse: 136.1

Namen und Synonyme

2,2-difluoro-4-pentenoic acidRefChem:441166F2-4-PA2,2-difluoropent-4-enoic Acid55039-89-9MFCD098006422,2-difluoropent-4-enoicacidSCHEMBL6144552,2-difluoro-pent-4-enoic acidAKOS00525468110.14272/LHOKYUDUAYXFGF-UHFFFAOYSA-NEN300-156427

Weitere Namen anzeigen

2,2-Difluoro-4-pentenoicacid,97%2,2-Difluoropent-4-enoic acid,98% (stabilized with MEHQ)

doi:10.14272/LHOKYUDUAYXFGF-UHFFFAOYSA-N4-Pentenoic acid, 2,2-difluoro-FT-0678187DTXSID30474654DS-43SBB085914STL55728222-DIFLUOROPENT-4-ENOIC ACID

Datenbank-Bezeichner

CAS: 55039-89-9
PubChem CID: 11954656
DTXSID: DTXSID30474654
EC Number: 679-451-6
Nikkaji: J667.392I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 131

Physikochemische Eigenschaften

Siedepunkt: 56 · 56-58°C/3mm
Dichte: 1.218 · 1.218
Flammpunkt: 55 ℃ · 55℃
storage temp.: 2 · 2-8°C
pka: 1.27 · 1.27±0.10(Predicted)
Wasserlöslichkeit: Immiscible with water.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)

Sicherheitsdaten

ridadr: 3265
hs_code: 2916199590
hazard_code: Xi
hazard_class: 8
packing_group: Ⅱ

Chemie und Industrie

Anwendungen

Verwenden2,2-Difluoro-4-pentenoic acid is involved in the iodolactonization reaction to give the corresponding gamma- lactone, which is converted to prepare prepare 5-hydroxy-3,3-difluoropiperidine.