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3-Borono-4-Chlorobenzoic Acid
CAS: 913835-75-3 | C7H6BClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
913835-75-3
Molecular Formula:
C7H6BClO4
Molecular Mass:
200.39 g/mol
Names and Synonyms:
3-Borono-4-Chlorobenzoic Acid
Benzoic acid, 3-borono-4-chloro-
3-Borono-4-chlorobenzoic acid
5-Carboxy-2-chlorophenylboronic acid
2-Chloro-5-carboxyphenylboronic acid
Identifiers:
SMILES:
O=C(O)c1ccc(Cl)c(B(O)O)c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.39 g/mol | CAS Common Chemistry |
| 200.386 g/mol | RDKit | |
| 200.004766752 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.23690000000001 | RDKit |
