(R)-2-Methyl-CBS-oxazaborolidine

HCID 9838490CAS 112022-83-0

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Grundinformationen

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

Namen und Bezeichner

Bevorzugter Name: (R)-2-Methyl-CBS-oxazaborolidine
IUPAC: (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
Englischer Name: (R)-3,3-Diphenyl-1-methylpyrrolidino[1,2-c]-1,3,2-oxazaborole
Summenformel: C18H20BNO
Molmasse: 277.17

Namen und Synonyme

112022-83-0(R)-2-Methyl-CBS-oxazaborolidineRefChem:70244(R)-1-methyl-3,3-diphenylhexahydropyrrolo[1,2-c][1,3,2]oxazaborole(R)-(+)-2-Methyl-CBS-oxazaborolidine(R)-5,5-Diphenyl-2-methyl-3,4-propano-1,3,2-oxazaborolidineMFCD00078440(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole(R)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole(R)-METHYL-CBS(R)-Methyl oxazaborolidine 1M in toluene(R)-(+)-2-Methyl-CBS-oxazaborolidine (1 M in Toluene)

Weitere Namen anzeigen

(R)-ME CBS(R)-METHYL OXAZABOROLIDINE(r)-(+)-2-methyl-cbs-oxazaborolidine solutionidine(R)-Me-CBS Catalyst(R)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole, 0.9-1.1M in toluene [(R)-Methyloxazaborolidine]

D5911(R)-1-methyl-3,3-diphenyltetrahydro-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole(R)-3,3-Diphenyl-1-methyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaboroleC18H20BNO(R)-1-methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c] [1,3,2] oxazaborole(R)-1-methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole(R)-3,3-Diphenyl-1-methyltetrahydro-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaboroleCorey's catalyst

Datenbank-Bezeichner

CAS: 112022-83-0
PubChem CID: 9838490
DTXSID: DTXSID40920652
UNII: 4WZ68942D5
EC Number: 443-530-1、601-151-0
Nikkaji: J382.975H

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: 85 · 85-95 °C(lit.)
Siedepunkt: 111 °C · 111 °C
Dichte: 0.95 g/mL · 0.95 g/mL at 25 °C
Brechungsindex: 68 ° · 68 ° (C=1, MeOH)
Flammpunkt: 40 °F · 40 °F
storage temp.: room temp
Löslichkeit: soluble in Chloroform, Methanol
Aggregatzustand: Liquid
pka: 1.02 · 1.02±0.40(Predicted)
Farbe: Colorless to amber
Wasserlöslichkeit: Not miscible or difficult to mix in water.
BRN: 9059874 · 9059874
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-/m1/s1
InChIKey: VMKAFJQFKBASMU-QGZVFWFLSA-N
SMILES: [H][C@]12CCCN1B(C)OC2(c3ccccc3)c4ccccc4
CAS Datenbank: 112022 · 112022-83-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 105 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 18.2% (2 of 11) of reports.

Danger

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (100%)

Acute Tox. 4 (27.3%)

Sicherheitsdaten

F: 10
wgk: 3
ridadr: UN 1294 3/PG 2
hs_code: 29319090
risk_code: 11-38-48/20-63-65-67-36/37-19-40
hazard_code: F,Xn,Xi
safety_code: 36/37-62-33-29-16-2-26
hazard_class: 3
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Aquatic Chronic 3Asp. Tox. 1Eye Dam. 1Flam. Liq. 2Repr. 2Skin Irrit. 2STOT RE 2STOT SE 3