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Molecule
Chlorobis[(1S,2R,3S,5S)-2,6,6-Trimethylbicyclo[3.1.1]Hept-3-Yl]Borane
CAS: 112246-73-8 · C20H34BCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112246-73-8
- Molecular Formula
- C20H34BCl
- Molecular Mass
- 320.76 g/mol
Identifiers
CAS Registry Number
112246-73-8
SMILES
C[C@@H]1[C@@H](B(Cl)[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C
InChI Key
PSEHHVRCDVOTID-NAVXHOJHSA-N
InChI
InChI=1S/C20H34BCl/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3/t11-,12-,13+,14+,15-,16-,17-,18-/m0/s1
Names and Synonyms
- Chlorobis[(1S,2R,3S,5S)-2,6,6-Trimethylbicyclo[3.1.1]Hept-3-Yl]Borane Synonym
- Borane, chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]- Synonym
- Borane, chlorobis(2,6,6-trimethylbicyclo[3.1.1]hept-3-yl)-, [1S-[1α,2β,3α(1R*,2S*,3R*,5R*),5α]]- Synonym
- Chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]borane Synonym
- (+)-DIP-chloride Synonym
- (+)-B-Chlorodiisopinocampheylborane Synonym
- (+)-Chlorodiisopinocampheylborane Synonym
- (+)-DIP-Cl Synonym
- (+)-Diisopinocampheylboron chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.76 g/mol | CAS Common Chemistry |
| 320.75700000000006 g/mol | RDKit | |
| 320.757 g/mol | RDKit | |
| 320.752 g/mol | chempirical lib | |
| Canonical SMILES | ClB(C1CC2CC(C1C)C2(C)C)C3CC4CC(C3C)C4(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H34BCl/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3/t11-,12-,13+,14+,15-,16-,17-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PSEHHVRCDVOTID-NAVXHOJHSA-N | CAS Common Chemistry |
| Name | Chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]borane | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.361300000000006 | RDKit |
| 6.3613 | RDKit | |
| Molar Refractivity | 97.42500000000007 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 320.244209168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 320.76 g/mol. Edit any field — others recompute live.
