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(1S,3R,4R)-3-Bromo-1,7,7-Trimethylbicyclo[2.2.1]Heptan-2-One
CAS: 64474-54-0 | C10H15BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64474-54-0
Molecular Formula:
C10H15BrO
Molecular Mass:
231.13 g/mol
Names and Synonyms:
(1S,3R,4R)-3-Bromo-1,7,7-Trimethylbicyclo[2.2.1]Heptan-2-One
Bicyclo[2.2.1]heptan-2-one, 3-bromo-1,7,7-trimethyl-, (1S,3R,4R)-
Bicyclo[2.2.1]heptan-2-one, 3-bromo-1,7,7-trimethyl-, (1S-endo)-
d-Camphor, 3-bromo-, endo-
(1S,3R,4R)-3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
endo-3-Bromo-d-camphor
(-)-3-Bromocamphor
Identifiers:
SMILES:
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2Br
InChI:
InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3/t6-,7+,10+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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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 | 231.13 g/mol | CAS Common Chemistry |
| 231.133 g/mol | RDKit | |
| 230.0306272 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Br)C2CCC1(C)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3/t6-,7+,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NJQADTYRAYFBJN-NYNCVSEMSA-N | CAS Common Chemistry |
| Name | (1S,3R,4R)-3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.775100000000001 | RDKit |
| Molar Refractivity | 52.33400000000003 | RDKit |
