(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid

HCID 2760712

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Grundinformationen

CAS: 44864-47-3
Standard-SMILES: C[C@@](O)(C(=O)O)C(F)(F)F
InChIKey: CTGJACFEVDCYMC-GSVOUGTGSA-N
Summenformel: C4H5F3O3
Durchschnittliche Molmasse: 158,08 g/mol
Monoisotopische Masse: 158,0190785

Namen und Bezeichner

Bevorzugter Name: (2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
IUPAC: (2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
Englischer Name: (R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPIONIC ACID
Summenformel: C4H5F3O3
Molmasse: 158.08

Namen und Synonyme

44864-47-3(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acidRefChem:397297671-272-1(R)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid(R)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic Acid(R)-2-Hydroxy-2-(trifluoromethyl)propionic AcidMFCD03095400(R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acidSCHEMBL569205AKOS005063595(r)-trifluoro-2-hydroxy-2-methylpropionic acid

Weitere Namen anzeigen

R-TFM-LA(R)-3,3,3-TrifLuoro-2-hydroxy-2-methyL(-)-3,3,3-Trifluoro-2-methyl-L-lactic acid(R)-3,3,3-TRIFLUORO-2-HYDROXYISOBUTYRIC ACID(R)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic

(R)-2-(Trifluoromethyl)-2-hydroxypropionic acidPropanoic acid, 3,3,3-trifluoro-2-hydroxy-2-methyl-, (2R)-(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoic acid(R)-2-hydroxy-2-methyl-3,3,3-trifluoropropanoic acidDTXSID101379849AS-1039CS-W000653SB37224

Datenbank-Bezeichner

CAS: 44864-47-3
PubChem CID: 2760712
DTXSID: DTXSID101379849
EC Number: 671-272-1
Nikkaji: J1.092.118J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 152

Physikochemische Eigenschaften

Schmelzpunkt: 110 °C · 110 °C
Siedepunkt: 247.4 · 247.4±35.0℃ (760 Torr)
Dichte: 1.532 · 1.532±0.06 g/cm3 (20 ºC 760 Torr)
Brechungsindex: 16.5 ° · 16.5 ° (C=5, H2O)
Flammpunkt: 103.4 · 103.4±25.9℃
storage temp.: 2 · Inert atmosphere,2-8°C
Wasserlöslichkeit: Soluble in water
Aggregatzustand: powder to crystal
pka: 2.46 · 2.46±0.22(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)/t3-/m1/s1
InChIKey: CTGJACFEVDCYMC-GSVOUGTGSA-N
SMILES: C(O)(=O)[C@](O)(C)C(F)(F)F
CAS Datenbank: 44864 · 44864-47-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H290 (20%): May be corrosive to metals [Warning Corrosive to Metals]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (20%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 3 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.