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Molecule
1-Ethyl 5-Borono-2-Fluorobenzoate
CAS: 874219-36-0 · C9H10BFO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874219-36-0
- Molecular Formula
- C9H10BFO4
- Molecular Mass
- 211.98499999999999 g/mol
Identifiers
CAS Registry Number
874219-36-0
SMILES
CCOC(=O)c1cc(B(O)O)ccc1F
InChI Key
YCXMTPOFCTUKTB-UHFFFAOYSA-N
InChI
InChI=1S/C9H10BFO4/c1-2-15-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5,13-14H,2H2,1H3
Names and Synonyms
- 1-Ethyl 5-Borono-2-Fluorobenzoate Systematic Name
- Benzoic acid, 5-borono-2-fluoro-, 1-ethyl ester Synonym
- 1-Ethyl 5-borono-2-fluorobenzoate Synonym
- [3-(Ethoxycarbonyl)-4-fluorophenyl]boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(OCC)C1=CC(=CC=C1F)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10BFO4/c1-2-15-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5,13-14H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YCXMTPOFCTUKTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethyl 5-borono-2-fluorobenzoate | CAS Common Chemistry |
| Molecular Mass | 211.98499999999999 g/mol | RDKit |
| 212.06561742 g/mol | RDKit | |
| 211.985 g/mol | RDKit | |
| 211.983 g/mol | chempirical lib | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | -0.3178000000000003 | RDKit |
| -0.3178 | RDKit | |
| Molar Refractivity | 52.18210000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 211.98 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 211.98 g/mol. Edit any field — others recompute live.
