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3-Bromo-4-Hydroxyphenylacetic Acid
CAS: 38692-80-7 | C8H7BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38692-80-7
Molecular Formula:
C8H7BrO3
Molecular Mass:
231.05 g/mol
Names and Synonyms:
3-Bromo-4-Hydroxyphenylacetic Acid
Benzeneacetic acid, 3-bromo-4-hydroxy-
Acetic acid, (3-bromo-4-hydroxyphenyl)-
3-Bromo-4-hydroxybenzeneacetic acid
3-Bromo-4-hydroxyphenylacetic acid
2-(3-Bromo-4-hydroxyphenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(O)c(Br)c1
InChI:
InChI=1S/C8H7BrO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
Key Properties
Melting Point
107 °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)CC1=CC=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BFVCOQXPSXVGPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 3-Bromo-4-hydroxyphenylacetic 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 | 1.7818 | RDKit |
| Molar Refractivity | 47.146600000000014 | RDKit |
