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Molecule
1-Propyl 3-Boronobenzoate
CAS: 850568-78-4 · C10H13BO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 850568-78-4
- Molecular Formula
- C10H13BO4
- Molecular Mass
- 208.022 g/mol
Identifiers
CAS Registry Number
850568-78-4
SMILES
CCCOC(=O)c1cccc(B(O)O)c1
InChI Key
BSCFVVVAJINDLA-UHFFFAOYSA-N
InChI
InChI=1S/C10H13BO4/c1-2-6-15-10(12)8-4-3-5-9(7-8)11(13)14/h3-5,7,13-14H,2,6H2,1H3
Names and Synonyms
- 1-Propyl 3-Boronobenzoate Systematic Name
- Benzoic acid, 3-borono-, 1-propyl ester Synonym
- 1-Propyl 3-boronobenzoate Synonym
- 3-(Propoxycarbonyl)Benzeneboronic Acid Synonym
- 3-(n-Propoxycarbonyl)phenylboronic acid Synonym
- 3-(n-Propoxycarbonyl)benzeneboronic acid Synonym
- [3-[Oxo(propoxy)methyl]phenyl]boronic acid Synonym
- Propyl 3-boronobenzoate Synonym
- (3-(Propoxycarbonyl)phenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(OCCC)C=1C=CC=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13BO4/c1-2-6-15-10(12)8-4-3-5-9(7-8)11(13)14/h3-5,7,13-14H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BSCFVVVAJINDLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propyl 3-boronobenzoate | CAS Common Chemistry |
| Molecular Mass | 208.022 g/mol | RDKit |
| 208.090689296 g/mol | RDKit | |
| 208.02 g/mol | chempirical lib | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | -0.06679999999999997 | RDKit |
| -0.0668 | RDKit | |
| Molar Refractivity | 56.84110000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 208.02 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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 = 208.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13BO4.
