(-)-α-Methoxy-α-(trifluormethyl)phenylessigsure

alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-

HCID 6992788CAS 17257-71-5

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Grundinformationen

Standard-SMILES: CO[C@](C(=O)O)(c1ccccc1)C(F)(F)F
InChIKey: JJYKJUXBWFATTE-VIFPVBQESA-N
Summenformel: C10H9F3O3
Durchschnittliche Molmasse: 234,17 g/mol
Monoisotopische Masse: 234,05037881

Namen und Bezeichner

Bevorzugter Name: alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-
IUPAC: (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
Lokaler Name: (-)-α-Methoxy-α-(trifluormethyl)phenylessigsure
Englischer Name: (S)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
Summenformel: C10H9F3O3
Molmasse: 234.17

Namen und Synonyme

17257-71-5(-)-Mosher's Acid(-)-MtpaEINECS 241-292-1172HCJ1IQV(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid(S)-(-)-MOSHER ACID(-)-(S)-MTPADTXSID80897011alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-Benzeneacetic acid, .alpha.-methoxy-.alpha.-(trifluoromethyl)-, (.alpha.S)-MOSHER'S REAGENT (S)-(-)-FORM [MI]

Weitere Namen anzeigen

(S)-3,3,3-Trifluoro-2-Methoxy-2-phenylpropanoic acid(S)-(-)-MPTAMOSHERS ACID(S)-(-)-Mosheracid(S)-(-)-MOSHER'S ACID(S)-(-)-Mosher's acid(-)-MTPA, Moshers acid(-)-Moshers acid~(-)-MTPA

(-)-.ALPHA.-METHOXY-.ALPHA.-(TRIFLUOROMETHYL)PHENYLACETIC ACID(S)-(-)-3,3,3-TRIFLUORO-2-PHENYL-2-METHOXYPROPANOIC ACID.ALPHA.-METHOXY-.ALPHA.-TRIFLUOROMETHYLPHENYLACETIC ACID, (-)-(S)-(-)-.BETA.,.BETA.,.BETA.-TRIFLUORO-.ALPHA.-METHOXYHYDRATROPIC ACIDRefChem:555810(S)-Methoxy(trifluoromethyl)phenylacetic acidDTXCID701326448MOSHER'S REAGENT (S)-(-)-FORM

Datenbank-Bezeichner

CAS: 17257-71-5
PubChem CID: 6992788
DTXSID: DTXSID80897011
UNII: 172HCJ1IQV
EC Number: 241-292-1
Nikkaji: J66.198H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 259

Physikochemische Eigenschaften

Schmelzpunkt: 46 · 46-49 °C(lit.)
Siedepunkt: 95 · 95-97 °C0.05 mm Hg(lit.)
Dichte: 1.303 g/mL · 1.303 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.474(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: 2 Cl2, · Readily soluble in hexane, ether, THF, CH2Cl2, benzene.
pka: 1.47 · 1.47±0.10(Predicted)
Aggregatzustand: Viscous Liquid or Low Melting Solid
Wichte: 1.303 · 1.303
Farbe: Clear colorless or white
Merck: 14 · 14,6280
BRN: 3591561 · 3591561
InChI: 1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/t9-/m0/s1
InChIKey: JJYKJUXBWFATTE-VIFPVBQESA-N
SMILES: CO[C@](C(O)=O)(c1ccccc1)C(F)(F)F
CAS Datenbank: 17257 · 17257-71-5(CAS DataBase Reference)

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzeneacetic acid, .alpha.-methoxy-.alpha.-(trifluoromethyl)-, (.alpha.S)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 3-10
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36-37/39
hazard_class: IRRITANT, HYGROSCOPIC, KEEP COLD
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(S)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid is used as a chiral derivatizing agent, it reacts with an alcohol or amine of unknown stereochemistry to form an ester or amide. The absolute configuration of the ester or amide is then determined by proton and/or 19F NMR spectroscopy.