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Molecule
2-Bromocarbazole
CAS: 3652-90-2 · C12H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3652-90-2
- Molecular Formula
- C12H8BrN
- Molecular Mass
- 246.11 g/mol
Identifiers
CAS Registry Number
3652-90-2
SMILES
Brc1ccc2c(c1)[nH]c1ccccc12
InChI Key
PJRGCJBBXGNEGD-UHFFFAOYSA-N
InChI
InChI=1S/C12H8BrN/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,14H
Names and Synonyms
- 2-Bromocarbazole Systematic Name
- 9H-Carbazole, 2-bromo- Synonym
- Carbazole, 2-bromo- Synonym
- 2-Bromo-9H-carbazole Synonym
- 2-Bromocarbazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.11 g/mol | CAS Common Chemistry |
| 246.107 g/mol | RDKit | |
| 247.115 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=CC2=C(C1)NC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8BrN/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,14H | CAS Common Chemistry |
| InChI Key | InChIKey=PJRGCJBBXGNEGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250-251 °C | CAS Common Chemistry |
| Name | 2-Bromocarbazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 4.083600000000002 | RDKit |
| 4.0836 | RDKit | |
| Molar Refractivity | 63.50470000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.984011356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
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MW = 246.11 g/mol. Edit any field — others recompute live.
