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Molecule
2-Bromo-4-Methoxybenzeneacetic Acid
CAS: 66916-99-2 · C9H9BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66916-99-2
- Molecular Formula
- C9H9BrO3
- Molecular Mass
- 245.07 g/mol
Identifiers
CAS Registry Number
66916-99-2
SMILES
COc1ccc(CC(=O)O)c(Br)c1
InChI Key
XQELSBAAFMYSMG-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Bromo-4-Methoxybenzeneacetic Acid Synonym
- Benzeneacetic acid, 2-bromo-4-methoxy- Synonym
- 2-Bromo-4-methoxybenzeneacetic acid Synonym
- 2-Bromo-4-methoxyphenylacetic acid Synonym
- 2-(2-Bromo-4-methoxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.07 g/mol | CAS Common Chemistry |
| 245.072 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 |
| 2.03 | chempirical lib | |
| Molar Refractivity | 52.033800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 243.973506248 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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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.
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MW = 245.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO3.
