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Molecule
4-Borono-3-Chlorobenzoic Acid
CAS: 851335-09-6 · C7H6BClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 851335-09-6
- Molecular Formula
- C7H6BClO4
- Molecular Mass
- 200.39 g/mol
Identifiers
CAS Registry Number
851335-09-6
SMILES
O=C(O)c1ccc(B(O)O)c(Cl)c1
InChI Key
FYDHSNLXZRGWFU-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Borono-3-Chlorobenzoic Acid Systematic Name
- Benzoic acid, 4-borono-3-chloro- Synonym
- 4-Borono-3-chlorobenzoic acid Synonym
- 3-Chloro-4-(dihydroxyboryl)benzoic acid Synonym
- 4-Carboxy-2-chlorobenzeneboronic acid Synonym
- 4-Carboxy-2-chlorophenylboronic acid Synonym
- 4-(Dihydroxyboranyl)-3-chlorobenzoic acid Synonym
- 3-Chloro-4-(dihydroxyboranyl)benzoic acid Synonym
- 2-Chloro-4-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(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 |
| -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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 200.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BClO4.
