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Molecule
4-(Bromomethyl)Benzoic Acid
CAS: 6232-88-8 · C8H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6232-88-8
- Molecular Formula
- C8H7BrO2
- Molecular Mass
- 215.05 g/mol
Identifiers
CAS Registry Number
6232-88-8
SMILES
O=C(O)c1ccc(CBr)cc1
InChI Key
CQQSQBRPAJSTFB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- 4-(Bromomethyl)Benzoic Acid Synonym
- Benzoic acid, 4-(bromomethyl)- Synonym
- p-Toluic acid, α-bromo- Synonym
- 4-(Bromomethyl)benzoic acid Synonym
- p-(Bromomethyl)benzoic acid Synonym
- α-Bromo-p-toluic acid Synonym
- p-Carboxybenzyl bromide Synonym
- 4-Carboxybenzyl bromide Synonym
- NSC 56891 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.05 g/mol | CAS Common Chemistry |
| 215.046 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CQQSQBRPAJSTFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-232 °C | CAS Common Chemistry |
| Name | 4-(Bromomethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2797 | RDKit |
| Molar Refractivity | 46.03230000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 213.962941564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 215.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO2.
