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Molecule
2-Bromobenzaldehyde
CAS: 6630-33-7 · C7H5BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6630-33-7
- Molecular Formula
- C7H5BrO
- Molecular Mass
- 185.02 g/mol
Identifiers
CAS Registry Number
6630-33-7
SMILES
O=Cc1ccccc1Br
InChI Key
NDOPHXWIAZIXPR-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO/c8-7-4-2-1-3-6(7)5-9/h1-5H
Names and Synonyms
- 2-Bromobenzaldehyde Synonym
- Benzaldehyde, 2-bromo- Synonym
- Benzaldehyde, o-bromo- Synonym
- 2-Bromobenzaldehyde Synonym
- o-Bromobenzaldehyde Synonym
- 1-Bromo-2-formylbenzene Synonym
- 2-Bromobenzenecarboxaldehyde Synonym
- NSC 60390 Synonym
- o-Formylphenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.02 g/mol | CAS Common Chemistry |
| 185.01999999999998 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.305 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Boiling Point | 230 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO/c8-7-4-2-1-3-6(7)5-9/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=NDOPHXWIAZIXPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21.5 °C | CAS Common Chemistry |
| Name | 2-Bromobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2616000000000005 | RDKit |
| 2.2616 | RDKit | |
| Molar Refractivity | 39.52950000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.95237688 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 = 185.02 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO.
