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4-Bromomandelic Acid
CAS: 7021-04-7 | C8H7BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7021-04-7
Molecular Formula:
C8H7BrO3
Molecular Mass:
231.05 g/mol
Names and Synonyms:
4-Bromomandelic Acid
Benzeneacetic acid, 4-bromo-α-hydroxy-
Mandelic acid, p-bromo-
4-Bromo-α-hydroxybenzeneacetic acid
p-Bromomandelic acid
2-Hydroxy-2-(4-bromophenyl)acetic acid
4-Bromomandelic acid
DL-p-Bromomandelic acid
NSC 60138
DL-4-Bromomandelic acid
4-Bromo-DL-mandelic acid
2-(4-Bromophenyl)-2-hydroxyacetic acid
Identifiers:
SMILES:
O=C(O)C(O)c1ccc(Br)cc1
InChI:
InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
Key Properties
Melting Point
117.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.05 g/mol | CAS Common Chemistry |
| 231.045 g/mol | RDKit | |
| 229.957856184 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 |
| Molar Refractivity | 46.737600000000015 | RDKit |
