4,4,4-Trifluoro-2,2-dimethylbutanoic acid

HCID 10057937

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Grundinformationen

CAS: 939399-07-2
Standard-SMILES: CC(C)(CC(F)(F)F)C(=O)O
InChIKey: GCPLLNZGWOPZLF-UHFFFAOYSA-N
Summenformel: C6H9F3O2
Durchschnittliche Molmasse: 170,13 g/mol
Monoisotopische Masse: 170,05546401

Namen und Bezeichner

Bevorzugter Name: 4,4,4-Trifluoro-2,2-dimethylbutanoic acid
IUPAC: 4,4,4-trifluoro-2,2-dimethylbutanoic acid
Englischer Name: 2-2-Dimethyl-4,4,4-trifluorobutanoic acid
Summenformel: C6H9F3O2
Molmasse: 170.13

Namen und Synonyme

939399-07-24,4,4-trifluoro-2,2-dimethylbutanoic acidDTXSID80434829RefChem:506934DTXCID30385655689-324-72-2-DIMETHYL-4,4,4-TRIFLUOROBUTANOIC ACID2,2-Dimethyl-4,4,4-trifluorobutanoic acid4,4,4-trifluoro-2,2-dimethylbutyric acidMFCD099980702,2-Dimethyl-4,4,4-trifluorobutyric acidSCHEMBL760939

Weitere Namen anzeigen

Butanoic acid, 4,4,4-trifluoro-2,2-dimethyl-2,2-Dimethyl-4,4,4-trifluorobutanoic acid 95%

PMB39907SBB088371AKOS017390804AT15949SY0449582,2-Dimethyl-4,4,4-trifluorobutanoicacidCS-0211688EN300-298972

Datenbank-Bezeichner

CAS: 939399-07-2
PubChem CID: 10057937
DTXSID: DTXSID80434829
EC Number: 689-324-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Siedepunkt: 175.6 · 175.6±35.0 °C(Predicted)
Dichte: 1.227 · 1.227±0.06 g/cm3(Predicted)
pka: 4.22 · 4.22±0.10(Predicted)
Aggregatzustand: solid
Farbe: Low-melting

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.