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Molecule
5-Bromo-2-Hydroxybenzoic Acid Methyl Ester
CAS: 4068-76-2 · C8H7BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4068-76-2
- Molecular Formula
- C8H7BrO3
- Molecular Mass
- 231.05 g/mol
Identifiers
CAS Registry Number
4068-76-2
SMILES
COC(=O)c1cc(Br)ccc1O
InChI Key
FJYDBKPPGRZSOZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
Names and Synonyms
- 5-Bromo-2-Hydroxybenzoic Acid Methyl Ester Systematic Name
- Methyl 5-bromo-2-hydroxybenzoate Synonym
- Benzoic acid, 5-bromo-2-hydroxy-, methyl ester Synonym
- Salicylic acid, 5-bromo-, methyl ester Synonym
- Methyl 5-bromosalicylate Synonym
- 4-Bromo-2-(methoxycarbonyl)phenol Synonym
- Methyl 2-hydroxy-5-bromobenzoate Synonym
- 2-Hydroxy-5-bromobenzoic acid methyl ester Synonym
- NSC 30264 Synonym
- 5-Bromo-2-hydroxybenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.05 g/mol | CAS Common Chemistry |
| 231.045 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(Br)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FJYDBKPPGRZSOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-hydroxybenzoic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.9413000000000005 | RDKit |
| 1.9413 | RDKit | |
| Molar Refractivity | 47.14630000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 229.957856184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 231.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO3.
