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Molecule
2-Bromonaphthalene
CAS: 580-13-2 · C10H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 580-13-2
- Molecular Formula
- C10H7Br
- Molecular Mass
- 207.07 g/mol
Identifiers
CAS Registry Number
580-13-2
SMILES
Brc1ccc2ccccc2c1
InChI Key
APSMUYYLXZULMS-UHFFFAOYSA-N
InChI
InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
Names and Synonyms
- 2-Bromonaphthalene Systematic Name
- Naphthalene, 2-bromo- Synonym
- 2-Bromonaphthalene Synonym
- β-Bromonaphthalene Synonym
- β-Naphthyl bromide Synonym
- 2-Naphthyl bromide Synonym
- NSC 4011 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.07 g/mol | CAS Common Chemistry |
| Boiling Point | 281.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=APSMUYYLXZULMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | 2-Bromonaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.6023000000000014 | RDKit |
| 3.6023 | RDKit | |
| Molar Refractivity | 51.64800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.973112324 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 = 207.07 g/mol. Edit any field — others recompute live.
