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Molecule
3-Borono-4-Chlorobenzoic Acid
CAS: 913835-75-3 · C7H6BClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 913835-75-3
- Molecular Formula
- C7H6BClO4
- Molecular Mass
- 200.39 g/mol
Identifiers
CAS Registry Number
913835-75-3
SMILES
O=C(O)c1ccc(Cl)c(B(O)O)c1
InChI Key
ZITWKFSVFMUWIE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BClO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H,10,11)
Names and Synonyms
- 3-Borono-4-Chlorobenzoic Acid Synonym
- Benzoic acid, 3-borono-4-chloro- Synonym
- 3-Borono-4-chlorobenzoic acid Synonym
- 5-Carboxy-2-chlorophenylboronic acid Synonym
- 2-Chloro-5-carboxyphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.39 g/mol | CAS Common Chemistry |
| 200.386 g/mol | RDKit | |
| 200.381 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C(=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BClO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZITWKFSVFMUWIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Borono-4-chlorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | -0.2820000000000001 | RDKit |
| -0.282 | RDKit | |
| Molar Refractivity | 48.23690000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.004766752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BClO4.
