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Molecule
3-Bromocamphor
CAS: 76-29-9 · C10H15BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76-29-9
- Molecular Formula
- C10H15BrO
- Molecular Mass
- 231.13 g/mol
Identifiers
CAS Registry Number
76-29-9
SMILES
CC12CCC(C(Br)C1=O)C2(C)C
InChI Key
NJQADTYRAYFBJN-UHFFFAOYSA-N
InChI
InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3
Names and Synonyms
- 3-Bromocamphor Systematic Name
- Bicyclo[2.2.1]heptan-2-one, 3-bromo-1,7,7-trimethyl- Synonym
- 2-Bornanone, 3-bromo- Synonym
- Camphor, 3-bromo- Synonym
- 3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one Synonym
- 3-Bromocamphor Synonym
- Camphor bromide Synonym
- NSC 26355 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.13 g/mol | CAS Common Chemistry |
| 231.13299999999995 g/mol | RDKit | |
| 231.133 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.484 g/cm3 @ 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 |
| 2.7751 | RDKit | |
| Molar Refractivity | 52.33400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 230.0306272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 231.13 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15BrO.
