Ph-box, (R,R)-

HCID 676390

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Grundinformationen

CAS: 150529-93-4
Standard-SMILES: CC(C)(C1=N[C@H](c2ccccc2)CO1)C1=N[C@H](c2ccccc2)CO1
InChIKey: JTNVCJCSECAMLD-ROUUACIJSA-N
Summenformel: C21H22N2O2
Durchschnittliche Molmasse: 334,4 g/mol

Namen und Bezeichner

Bevorzugter Name: Ph-box, (R,R)-
IUPAC: (4R)-4-phenyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
Englischer Name: (R,R)-2,2'-(DIMETHYLMETHYLENE)BIS(4-PHENYL-2-OXAZOLINE)
Summenformel: C21H22N2O2
Molmasse: 334.41

Namen und Synonyme

150529-93-4(+)-2,2'-Isopropylidenebis[(4R)-4-phenyl-2-oxazoline](R,R)-Ph-boxPh-box, (R,R)-(R,R)-Ph-box [MI]CG7P67W7W0OXAZOLE, 2,2'-(1-METHYLETHYLIDENE)BIS[4,5-DIHYDRO-4-PHENYL-, (4R,4'R)-Oxazole, 2,2'-(1-methylethylidene)bis(4,5-dihydro-4-phenyl-, (4R,4'R)-2,2-Bis((4R)-4,5-dihydro-4-phenyloxazol-2-yl)propaneBis(oxazoline) ligands (R,R)-ph-box [MI]Bis(oxazoline) ligands derivative (R,R)-ph-box(+)-2,2'-Isopropylidenebis((4R)-4-phenyl-2-oxazoline)

Weitere Namen anzeigen

(R,R)-PhBOX(R)-PheBox2,2-Bis[(4R)-4-phenyl-2-oxazolin-2-yl]propane(R,R)-2,2-BIS(4-PHENYL-2-OXAZOLIN-2-YL)PROPANE(+)-2,2'-isopropylidenebis[(4r)-4-phenyl-2-oxazo(+)-2,2'-isopropylbis[(4R)-4-phenyl-2-azoleline](+)-2,2’-Isopropylidenebis[(R)-4-phenyl-2-oxazoline(R)-(+)-2,2'-ISOPROPYLIDENEBIS(4-PHENYL-2-OXAZOLINE)

RefChem:860495Bis(oxazoline) ligands (R,R)-ph-box625-198-1(R,R)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)(4R,4'R)-2,2'-(propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole)MFCD00192244(R,R)-2,2-Isopropylidenebis(4-phenyl-2-oxazoline)(4R)-4-phenyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole

Datenbank-Bezeichner

CAS: 150529-93-4
PubChem CID: 676390
UNII: CG7P67W7W0
EC Number: 625-198-1
Nikkaji: J725.781C

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: 56 · 56-58 °C(lit.)
Siedepunkt: 468.9 · 468.9±45.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
Brechungsindex: 160 ° · 160 ° (C=1, EtOH)
storage temp.: -20 °C · -20°C
pka: 4.85 · 4.85±0.70(Predicted)
Aggregatzustand: clear liquid
Farbe: Light yellow to Amber to Dark green
BRN: 4266906 · 4266906
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-/m0/s1
InChIKey: JTNVCJCSECAMLD-ROUUACIJSA-N
SMILES: CC(C)(C1=N[C@@H](CO1)c2ccccc2)C3=N[C@@H](CO3)c4ccccc4
CAS Datenbank: 150529 · 150529-93-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (95.1%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29349990
risk_code: 23/24/25
hazard_code: T
safety_code: 26-36-45
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral

Chemie und Industrie

Anwendungen

Verwenden(+)-2,2′-Isopropylidenebis[(4R)-4-phenyl-2-oxazoline] in the presence of copper iodide, can catalyze the asymmetric cyclopropanation reaction of phenyliodonium ylides with alkenes to form cyclopropane α-amino acid esters.