CAS 131457-46-0 (S,S)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline) (HCID 676388)

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Grundinformationen

CAS: 131457-46-0
Standard-SMILES: CC(C)(C1=N[C@@H](c2ccccc2)CO1)C1=N[C@@H](c2ccccc2)CO1
InChIKey: JTNVCJCSECAMLD-QZTJIDSGSA-N
Summenformel: C21H22N2O2
Durchschnittliche Molmasse: 334,4 g/mol
Monoisotopische Masse: 334,16812794

Namen und Bezeichner

Bevorzugter Name: (S,S)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)
IUPAC: (4S)-4-phenyl-2-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
Englischer Name: (S,S)-2,2-Bis(4-phenyl-2-oxazolin-2-yl)propane
Summenformel: C21H22N2O2
Molmasse: 334.41

Namen und Synonyme

(S,S)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)RefChem:408275678-562-7131457-46-0(4S,4'S)-2,2'-(Propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole)(S,S)-2,2-Bis(4-phenyl-2-oxazolin-2-yl)propane(S,S)-PhboxOxazole, 2,2'-(1-methylethylidene)bis[4,5-dihydro-4-phenyl-, (4S,4'S)-Ph-box, (S,S)-(4S,4S)-2,2-(Propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole)(S,S)-Ph-box [MI]MFCD00192245

Weitere Namen anzeigen

SF1400022,2'-isopropylidenebis(4-phenyl-2-oxazoline)2,2-Bis[(4S)-4-phenyl-2-oxazolin-2-yl]propane(S,S)-2,2'-isopropylbis(4-phenyl-2-azoleline)(-)-2,2-Bis[(4S)-4-phenyl-2-oxazolin-2-yl]propane(-)-2,2’-Isopropylidenebis[(S)-4-phenyl-2-oxazoline

6Q4X8PAO1T(4S)-4-phenyl-2-[2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole2,2'-(S)-Isopropylidene-bis(4-phenyl-2-oxazoline)(S,S)-2,2'-(Dimethylmethylene)bis(4-phenyl-2-oxazoline)(S,S)-2,2'-ISOPROPYLIDENE-BIS(4-PHENYL-2-OXAZOLINE)(4S,4'S)-2,2'-(1-Methylethylidene)bis(4,5-dihydro-4-phenyloxazole)Oxazole, 2,2'-(1-methylethylidene)bis(4,5-dihydro-4-phenyl-, (4S,4'S)-(4S)-4-phenyl-2-{2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl}-4,5-dihydro-1,3-oxazole

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 43,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 25
Formalladung: 0
Komplexität: 482

Physikochemische Eigenschaften

Schmelzpunkt: 37 · 37-41 °C(lit.)
Siedepunkt: 193 °C0.03 · 193 °C0.03 mm Hg(lit.)
Dichte: 1 g/mL · 1 g/mL at 25 °C(lit.)
Brechungsindex: -155 ° · -155 ° (C=1, EtOH)
Flammpunkt: 230 °F · >230 °F
storage temp.: -20 °C · -20°C
Aggregatzustand: liquid
pka: 4.85 · 4.85±0.70(Predicted)
BRN: 4266906 · 4266906
InChI: InChI=1S/C21H22N2O2/c1-21(2,19-22-17(13-24-19)15-9-5-3-6-10-15)20-23-18(14-25-20)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m1/s1
InChIKey: JTNVCJCSECAMLD-QZTJIDSGSA-N
SMILES: C(C1=N[C@@H](C2=CC=CC=C2)CO1)(C1=N[C@@H](C2=CC=CC=C2)CO1)(C)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10
wgk: 3
hs_code: 29349990
risk_code: 36/37/38
safety_code: 22-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

VerwendenC2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.