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Molecule
5-Bromoacenaphthene
CAS: 2051-98-1 · C12H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2051-98-1
- Molecular Formula
- C12H9Br
- Molecular Mass
- 233.11 g/mol
Identifiers
CAS Registry Number
2051-98-1
SMILES
Brc1ccc2c3c(cccc13)CC2
InChI Key
QALKJGMGKYKMKE-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Br/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
Names and Synonyms
- 5-Bromoacenaphthene Synonym
- Acenaphthylene, 5-bromo-1,2-dihydro- Synonym
- Acenaphthene, 5-bromo- Synonym
- 5-Bromo-1,2-dihydroacenaphthylene Synonym
- 5-Bromoacenaphthene Synonym
- NSC 59823 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.11 g/mol | CAS Common Chemistry |
| 233.10799999999995 g/mol | RDKit | |
| 233.108 g/mol | RDKit | |
| Boiling Point | 335 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C2C=3C1=CC=CC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Br/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QALKJGMGKYKMKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 5-Bromoacenaphthene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.7009000000000025 | RDKit |
| 3.7009 | RDKit | |
| Molar Refractivity | 59.056000000000026 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 231.988762388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 233.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9Br.
