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3-Bromocamphor
CAS: 76-29-9 | C10H15BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-29-9
Molecular Formula:
C10H15BrO
Molecular Mass:
231.13 g/mol
Names and Synonyms:
3-Bromocamphor
Bicyclo[2.2.1]heptan-2-one, 3-bromo-1,7,7-trimethyl-
2-Bornanone, 3-bromo-
Camphor, 3-bromo-
3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
3-Bromocamphor
Camphor bromide
NSC 26355
Identifiers:
SMILES:
CC12CCC(C(Br)C1=O)C2(C)C
InChI:
InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3
Key Properties
Boiling Point
274 °C
CAS Common Chemistry
Melting Point
77 °C
CAS Common Chemistry
Density
1.48 g/cm³
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 | 231.13 g/mol | CAS Common Chemistry |
| 231.13299999999995 g/mol | RDKit | |
| 230.0306272 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.484 g/cm3 @ Temp: 14 °C | CAS Common Chemistry | |
| Boiling Point | 274 °C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=NJQADTYRAYFBJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | 3-Bromocamphor | 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 |
