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4-Borono-3-Chlorobenzoic Acid
CAS: 851335-09-6 | C7H6BClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
851335-09-6
Molecular Formula:
C7H6BClO4
Molecular Mass:
200.39 g/mol
Names and Synonyms:
4-Borono-3-Chlorobenzoic Acid
Benzoic acid, 4-borono-3-chloro-
4-Borono-3-chlorobenzoic acid
3-Chloro-4-(dihydroxyboryl)benzoic acid
4-Carboxy-2-chlorobenzeneboronic acid
4-Carboxy-2-chlorophenylboronic acid
4-(Dihydroxyboranyl)-3-chlorobenzoic acid
3-Chloro-4-(dihydroxyboranyl)benzoic acid
2-Chloro-4-carboxyphenylboronic acid
Identifiers:
SMILES:
O=C(O)c1ccc(B(O)O)c(Cl)c1
InChI:
InChI=1S/C7H6BClO4/c9-6-3-4(7(10)11)1-2-5(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(B(O)O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FYDHSNLXZRGWFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Borono-3-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 | -0.28199999999999964 | RDKit |
| Molar Refractivity | 48.23690000000001 | RDKit |
