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3-Bromo-7,7-Dimethyl-2-Oxobicyclo[2.2.1]Heptane-1-Methanesulfonic Acid
CAS: 24262-38-2 | C10H15BrO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24262-38-2
Molecular Formula:
C10H15BrO4S
Molecular Mass:
311.20 g/mol
Names and Synonyms:
3-Bromo-7,7-Dimethyl-2-Oxobicyclo[2.2.1]Heptane-1-Methanesulfonic Acid
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 3-bromo-7,7-dimethyl-2-oxo-
10-Bornanesulfonic acid, 3-bromo-2-oxo-
10-Camphorsulfonic acid, 3-bromo-
3-Bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid
3-Bromo-10-camphorsulfonic acid
Identifiers:
SMILES:
CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2Br
InChI:
InChI=1S/C10H15BrO4S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6-7H,3-5H2,1-2H3,(H,13,14,15)
Key Properties
Melting Point
182-183 °C
CAS Common Chemistry
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 | 311.20 g/mol | CAS Common Chemistry |
| 311.197 g/mol | RDKit | |
| 309.98744206000003 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Br)C2CCC1(CS(=O)(=O)O)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15BrO4S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6-7H,3-5H2,1-2H3,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XUJHKPSBHDQIOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C | CAS Common Chemistry |
| Name | 3-Bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 1.6429999999999998 | RDKit |
| Molar Refractivity | 63.07560000000003 | RDKit |
