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Molecule
2,4-Dibromobenzenemethanol
CAS: 666747-06-4 · C7H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 666747-06-4
- Molecular Formula
- C7H6Br2O
- Molecular Mass
- 265.93 g/mol
Identifiers
CAS Registry Number
666747-06-4
SMILES
OCc1ccc(Br)cc1Br
InChI Key
VXEVXBMLHQPKGA-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Br2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
Names and Synonyms
- 2,4-Dibromobenzenemethanol Synonym
- Benzenemethanol, 2,4-dibromo- Synonym
- 2,4-Dibromobenzenemethanol Synonym
- 2,4-Dibromobenzyl alcohol Synonym
- (2,4-Dibromophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.93 g/mol | CAS Common Chemistry |
| 265.932 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C(Br)=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Br2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VXEVXBMLHQPKGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dibromobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.703900000000001 | RDKit |
| 2.7039 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 47.764800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 263.878539012 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 265.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Br2O.
