(3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaborole

HCID 2734713

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Grundinformationen

CAS: 112022-81-8
Standard-SMILES: CB1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12
InChIKey: VMKAFJQFKBASMU-KRWDZBQOSA-N
Summenformel: C18H20BNO
Durchschnittliche Molmasse: 277,2 g/mol
Monoisotopische Masse: 277,16379466

Namen und Bezeichner

Bevorzugter Name: (3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaborole
IUPAC: (3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
Englischer Name: (S)-3,3-Diphenyl-1-methylpyrrolidino[1,2-c]-1,3,2-oxazaborole
Summenformel: C18H20BNO
Molmasse: 277.17

Namen und Synonyme

(3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole(3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaboroleRefChem:400604601-150-5112022-81-8(S)-2-Methyl-CBS-oxazaborolidine(S)-(-)-2-Methyl-CBS-oxazaborolidine(S)-1-Methyl-3,3-diphenylhexahydropyrrolo[1,2-c][1,3,2]oxazaborole(S)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole(S)-5,5-Diphenyl-2-methyl-3,4-propano-1,3,2-oxazaborolidineMFCD00078439

Weitere Namen anzeigen

(S)-1-methyl-3,3-diphenyltetrahydro-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole(3aS)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole(S)-ME CBS(S)-Me-CBS Catalyst(S)-METHYL OXAZABOROLIDINE(S)-2-METHYL-CBS-OXAZABOROL

S-(-)-2-Methyl-CBS-oxazaborolidine(S)-2-Methyl-CBS-oxazaborolidine (1 M in Toluene)(S)-3,3-Diphenyl-1-methyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaboroleC18H20BNO(S)-2-METHYL-CBS-OXAZABOROLIDINE MONOHYDRATE1-Methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole #(S)-3,3-diphenyl-1-methyltetrahydro-1H,3H-pyrrolo[1,2-c][1,3,2] oxazaborol(S)-Me-CBS

Datenbank-Bezeichner

CAS: 112022-81-8
PubChem CID: 2734713
DTXSID: DTXSID60370458
EC Number: 601-150-5
Nikkaji: J370.864K

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 12,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 21
Formalladung: 0
Komplexität: 344

Physikochemische Eigenschaften

Schmelzpunkt: 115 · 115-117°C
Siedepunkt: 111 °C · 111 °C
Dichte: 0.93 g/mL · 0.93 g/mL at 20 °C(lit.)
Brechungsindex: -68 ° · -68 ° (C=1, MeOH)
Flammpunkt: 40 °F · 40 °F
storage temp.: room temp
Aggregatzustand: Liquid
pka: 1.02 · 1.02±0.40(Predicted)
Farbe: Colorless to amber
Wasserlöslichkeit: Hydrolyzes in water.
BRN: 8492123 · 8492123
InChI: 1S/C18H20BNO/c1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17H,8,13-14H2,1H3/t17-/m0/s1
InChIKey: VMKAFJQFKBASMU-KRWDZBQOSA-N
SMILES: CB1OC(C2CCCN12)(c3ccccc3)c4ccccc4
CAS Datenbank: 112022 · 112022-81-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (71.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 150 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.