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Molecule
4-Bromoresorcinol
CAS: 6626-15-9 · C6H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6626-15-9
- Molecular Formula
- C6H5BrO2
- Molecular Mass
- 189.01 g/mol
Identifiers
CAS Registry Number
6626-15-9
SMILES
Oc1ccc(Br)c(O)c1
InChI Key
MPCCNXGZCOXPMG-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
Names and Synonyms
- 4-Bromoresorcinol Synonym
- 1,3-Benzenediol, 4-bromo- Synonym
- Resorcinol, 4-bromo- Synonym
- 4-Bromo-1,3-benzenediol Synonym
- 4-Bromoresorcinol Synonym
- 4-Bromo-1,3-dihydroxybenzene Synonym
- 1-Bromo-2,4-dihydroxybenzene Synonym
- 2,4-Dihydroxybromobenzene Synonym
- 4-Bromo-3-hydroxyphenol Synonym
- 4-Bromobenzene-1,3-diol Synonym
- NSC 59699 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.01 g/mol | CAS Common Chemistry |
| 189.008 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(O)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=MPCCNXGZCOXPMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | 4-Bromoresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.8602999999999998 | RDKit |
| 1.8603 | RDKit | |
| Molar Refractivity | 37.47160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.9472915 g/mol | RDKit |
| Boiling Point | 155 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 189.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrO2.
