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Molecule
3-Carboxyphenylboronic Acid
CAS: 25487-66-5 · C7H7BO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25487-66-5
- Molecular Formula
- C7H7BO4
- Molecular Mass
- 165.94 g/mol
Identifiers
CAS Registry Number
25487-66-5
SMILES
O=C(O)c1cccc(B(O)O)c1
InChI Key
DBVFWZMQJQMJCB-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10)
Names and Synonyms
- 3-Carboxyphenylboronic Acid Synonym
- Benzoic acid, 3-borono- Synonym
- Benzoic acid, m-borono- Synonym
- 3-Boronobenzoic acid Synonym
- m-Carboxyphenylboronic acid Synonym
- 3-Carboxybenzeneboronic acid Synonym
- 3-Carboxyphenylboronic acid Synonym
- 3-(Dihydroxyboryl)benzoic acid Synonym
- 3-(Dihydroxyborane)benzoic acid Synonym
- 3-(Dihydroxyboranyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.94 g/mol | CAS Common Chemistry |
| 165.941 g/mol | RDKit | |
| 166.043739104 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DBVFWZMQJQMJCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-247 °C (decomp) | CAS Common Chemistry |
| Name | 3-Carboxyphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | -0.9354000000000002 | RDKit |
| -0.9354 | RDKit | |
| Molar Refractivity | 43.226900000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 165.939 g/mol | chempirical lib |
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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| 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 = 165.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BO4.
