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Molecule
4-(2-Bromoethyl)Benzoic Acid
CAS: 52062-92-7 · C9H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52062-92-7
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
52062-92-7
SMILES
O=C(O)c1ccc(CCBr)cc1
InChI Key
BKMRWJWLBHHGCF-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
Names and Synonyms
- 4-(2-Bromoethyl)Benzoic Acid Systematic Name
- Benzoic acid, 4-(2-bromoethyl)- Synonym
- Benzoic acid, p-(2-bromoethyl)- Synonym
- 4-(2-Bromoethyl)benzoic acid Synonym
- p-(2-Bromoethyl)benzoic acid Synonym
- 2-[4-Carboxyphenyl]ethyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 229.073 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BKMRWJWLBHHGCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-210 °C | CAS Common Chemistry |
| Name | 4-(2-Bromoethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.3222000000000005 | RDKit |
| 2.3222 | RDKit | |
| 2.32 | chempirical lib | |
| Molar Refractivity | 50.89930000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 227.978591628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
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.
External Resources
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MW = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO2.
