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Molecule
1-Bromo-4-Fluoronaphthalene
CAS: 341-41-3 · C10H6BrF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 341-41-3
- Molecular Formula
- C10H6BrF
- Molecular Mass
- 225.06 g/mol
Identifiers
CAS Registry Number
341-41-3
SMILES
Fc1ccc(Br)c2ccccc12
InChI Key
VAUJZKBFENPOCH-UHFFFAOYSA-N
InChI
InChI=1S/C10H6BrF/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
Names and Synonyms
- 1-Bromo-4-Fluoronaphthalene Synonym
- Naphthalene, 1-bromo-4-fluoro- Synonym
- 1-Bromo-4-fluoronaphthalene Synonym
- 4-Fluoro-1-naphthyl bromide Synonym
- 1-Fluoro-4-bromonaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.06 g/mol | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(Br)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6BrF/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=VAUJZKBFENPOCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-fluoronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.7414000000000023 | RDKit |
| 3.7414 | RDKit | |
| Molar Refractivity | 51.60600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.963690512 g/mol | RDKit |
| Boiling Point | 110-115 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 225.06 g/mol. Edit any field — others recompute live.
