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Molecule
3-Bromo-4-Hydroxybenzaldehyde
CAS: 2973-78-6 · C7H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2973-78-6
- Molecular Formula
- C7H5BrO2
- Molecular Mass
- 201.02 g/mol
Identifiers
CAS Registry Number
2973-78-6
SMILES
O=Cc1ccc(O)c(Br)c1
InChI Key
UOTMHAOCAJROQF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
Names and Synonyms
- 3-Bromo-4-Hydroxybenzaldehyde Synonym
- Benzaldehyde, 3-bromo-4-hydroxy- Synonym
- 3-Bromo-4-hydroxybenzaldehyde Synonym
- 4-Hydroxy-3-bromobenzaldehyde Synonym
- 2-Bromo-4-formylphenol Synonym
- NSC 220227 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.02 g/mol | CAS Common Chemistry |
| 201.01899999999998 g/mol | RDKit | |
| 201.019 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H | CAS Common Chemistry |
| InChI Key | InChIKey=UOTMHAOCAJROQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C | CAS Common Chemistry |
| Name | 3-Bromo-4-hydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9671999999999998 | RDKit |
| 1.9672 | RDKit | |
| Molar Refractivity | 41.19430000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.9472915 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 = 201.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO2.
