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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
Loading 3D structure...
Basic Information
CAS Registry Number:
112246-73-8
Molecular Formula:
C20H34BCl
Molecular Mass:
320.76 g/mol
Names and Synonyms:
Chlorobis[(1S,2R,3S,5S)-2,6,6-Trimethylbicyclo[3.1.1]Hept-3-Yl]Borane
Borane, chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]-
Borane, chlorobis(2,6,6-trimethylbicyclo[3.1.1]hept-3-yl)-, [1S-[1α,2β,3α(1R*,2S*,3R*,5R*),5α]]-
Chlorobis[(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]borane
(+)-DIP-chloride
(+)-B-Chlorodiisopinocampheylborane
(+)-Chlorodiisopinocampheylborane
(+)-DIP-Cl
(+)-Diisopinocampheylboron chloride
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.76 g/mol | CAS Common Chemistry |
| 320.75700000000006 g/mol | RDKit | |
| 320.244209168 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 97.42500000000007 | RDKit |
