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(3As)-Tetrahydro-1-Methyl-3,3-Diphenyl-1H,3H-Pyrrolo[1,2-C][1,3,2]Oxazaborole
CAS: 112022-81-8 | C18H20BNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112022-81-8
Molecular Formula:
C18H20BNO
Molecular Mass:
277.18 g/mol
Names and Synonyms:
(3As)-Tetrahydro-1-Methyl-3,3-Diphenyl-1H,3H-Pyrrolo[1,2-C][1,3,2]Oxazaborole
1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole, tetrahydro-1-methyl-3,3-diphenyl-, (3aS)-
1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole, tetrahydro-1-methyl-3,3-diphenyl-, (S)-
(3aS)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole
(S)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole
(S)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole
(S)-2-Methyl-CBS-oxazaborolidine
(S)-CBS reagent
(S)-Methyl-CBS
(S)-(-)-2-Methyl-CBS-oxazaborolidine
(S)-Me-CBS
(3AS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
(S)-3,3-Diphenyl-1-Methyltetrahydro-1H,3H-Pyrrolo[1,2-c][1,3,2]Oxazaborole
Identifiers:
SMILES:
CB1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12
InChI:
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
Key Properties
Melting Point
74-87 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.18 g/mol | CAS Common Chemistry |
| 277.176 g/mol | RDKit | |
| 277.16379466 g/mol | RDKit | |
| Canonical SMILES | O1B(N2CCCC2C1(C=3C=CC=CC3)C=4C=CC=CC4)C | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=VMKAFJQFKBASMU-KRWDZBQOSA-N | CAS Common Chemistry |
| Melting Point | 74-87 °C | CAS Common Chemistry |
| Name | (3aS)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 3.5428000000000024 | RDKit |
| Molar Refractivity | 86.09500000000006 | RDKit |
