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Molecule
1-Bromo-2-Naphthalenecarboxaldehyde
CAS: 3378-82-3 · C11H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3378-82-3
- Molecular Formula
- C11H7BrO
- Molecular Mass
- 235.08 g/mol
Identifiers
CAS Registry Number
3378-82-3
SMILES
O=Cc1ccc2ccccc2c1Br
InChI Key
CYGUXEZVBLMVRV-UHFFFAOYSA-N
InChI
InChI=1S/C11H7BrO/c12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-7H
Names and Synonyms
- 1-Bromo-2-Naphthalenecarboxaldehyde Synonym
- 2-Naphthalenecarboxaldehyde, 1-bromo- Synonym
- 2-Naphthaldehyde, 1-bromo- Synonym
- 1-Bromo-2-naphthalenecarboxaldehyde Synonym
- 1-Bromo-2-naphthaldehyde Synonym
- 1-Bromonaphthalene-2-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.08 g/mol | CAS Common Chemistry |
| 235.07999999999996 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=2C=CC=CC2C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C11H7BrO/c12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=CYGUXEZVBLMVRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | 1-Bromo-2-naphthalenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.4148000000000014 | RDKit |
| 3.4148 | RDKit | |
| Molar Refractivity | 57.03550000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 235.08 g/mol. Edit any field — others recompute live.
