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Molecule
4-Bromomandelic Acid
CAS: 7021-04-7 · C8H7BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7021-04-7
- Molecular Formula
- C8H7BrO3
- Molecular Mass
- 231.05 g/mol
Identifiers
CAS Registry Number
7021-04-7
SMILES
O=C(O)C(O)c1ccc(Br)cc1
InChI Key
BHZBRPQOYFDTAB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
Names and Synonyms
- 4-Bromomandelic Acid Systematic Name
- Benzeneacetic acid, 4-bromo-α-hydroxy- Synonym
- Mandelic acid, p-bromo- Synonym
- 4-Bromo-α-hydroxybenzeneacetic acid Synonym
- p-Bromomandelic acid Synonym
- 2-Hydroxy-2-(4-bromophenyl)acetic acid Synonym
- 4-Bromomandelic acid Synonym
- DL-p-Bromomandelic acid Synonym
- NSC 60138 Synonym
- DL-4-Bromomandelic acid Synonym
- 4-Bromo-DL-mandelic acid Synonym
- 2-(4-Bromophenyl)-2-hydroxyacetic acid 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(O)C(O)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BHZBRPQOYFDTAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117.5 °C | CAS Common Chemistry |
| Name | 4-Bromomandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.5671000000000002 | RDKit |
| 1.5671 | RDKit | |
| 1.64 | chempirical lib | |
| Molar Refractivity | 46.737600000000015 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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| 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 = 231.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO3.
