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2-Bromo-4-Methoxybenzeneacetic Acid
CAS: 66916-99-2 | C9H9BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66916-99-2
Molecular Formula:
C9H9BrO3
Molecular Mass:
245.07 g/mol
Names and Synonyms:
2-Bromo-4-Methoxybenzeneacetic Acid
Benzeneacetic acid, 2-bromo-4-methoxy-
2-Bromo-4-methoxybenzeneacetic acid
2-Bromo-4-methoxyphenylacetic acid
2-(2-Bromo-4-methoxyphenyl)acetic acid
Identifiers:
SMILES:
COc1ccc(CC(=O)O)c(Br)c1
InChI:
InChI=1S/C9H9BrO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12)
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 | 245.07 g/mol | CAS Common Chemistry |
| 245.072 g/mol | RDKit | |
| 243.973506248 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(OC)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XQELSBAAFMYSMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-methoxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.0848 | RDKit |
| Molar Refractivity | 52.033800000000014 | RDKit |
