Back to Search
Molecule
(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
Identifiers
CAS Registry Number
112022-81-8
SMILES
CB1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12
InChI Key
VMKAFJQFKBASMU-KRWDZBQOSA-N
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
Names and Synonyms
- (3As)-Tetrahydro-1-Methyl-3,3-Diphenyl-1H,3H-Pyrrolo[1,2-C][1,3,2]Oxazaborole Synonym
- 1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole, tetrahydro-1-methyl-3,3-diphenyl-, (3aS)- Synonym
- 1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole, tetrahydro-1-methyl-3,3-diphenyl-, (S)- Synonym
- (3aS)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole Synonym
- (S)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole Synonym
- (S)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole Synonym
- (S)-2-Methyl-CBS-oxazaborolidine Synonym
- (S)-CBS reagent Synonym
- (S)-Methyl-CBS Synonym
- (S)-(-)-2-Methyl-CBS-oxazaborolidine Synonym
- (S)-Me-CBS Synonym
- (3AS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole Synonym
- (S)-3,3-Diphenyl-1-Methyltetrahydro-1H,3H-Pyrrolo[1,2-c][1,3,2]Oxazaborole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.18 g/mol | CAS Common Chemistry |
| 277.176 g/mol | RDKit | |
| 277.174 g/mol | chempirical lib | |
| 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 |
| 12.24 Ų | chempirical lib | |
| LogP | 3.5428000000000024 | RDKit |
| 3.5428 | RDKit | |
| 3.62 | chempirical lib | |
| Molar Refractivity | 86.09500000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 277.16379466 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 277.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H20BNO.
