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Molecule
4-Bromobenzaldehyde
CAS: 1122-91-4 · C7H5BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1122-91-4
- Molecular Formula
- C7H5BrO
- Molecular Mass
- 185.02 g/mol
Identifiers
CAS Registry Number
1122-91-4
SMILES
O=Cc1ccc(Br)cc1
InChI Key
ZRYZBQLXDKPBDU-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
Names and Synonyms
- 4-Bromobenzaldehyde Synonym
- 4-Formylphenyl bromide Synonym
- 4-Formyl-1-bromobenzene Synonym
- p-Formylbromobenzene Synonym
- Benzaldehyde, 4-bromo- Synonym
- Benzaldehyde, p-bromo- Synonym
- 4-Bromobenzaldehyde Synonym
- p-Bromobenzaldehyde Synonym
- 4-Formylbromobenzene Synonym
- 1-Bromo-4-formylbenzene Synonym
- NSC 21638 Synonym
- 4-Bromobenzenealdehyde 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 | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2926 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ZRYZBQLXDKPBDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 4-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 |
| Boiling Point | 105-110 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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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Quick conversion
MW = 185.02 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO.
