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Molecule
B-(3-Cyano-5-Fluorophenyl)Boronic Acid
CAS: 304858-67-1 · C7H5BFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 304858-67-1
- Molecular Formula
- C7H5BFNO2
- Molecular Mass
- 164.93200000000002 g/mol
Identifiers
CAS Registry Number
304858-67-1
SMILES
N#Cc1cc(F)cc(B(O)O)c1
InChI Key
DLYWCECHXBOCAS-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BFNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3,11-12H
Names and Synonyms
- B-(3-Cyano-5-Fluorophenyl)Boronic Acid Synonym
- Boronic acid, B-(3-cyano-5-fluorophenyl)- Synonym
- Boronic acid, (3-cyano-5-fluorophenyl)- Synonym
- B-(3-Cyano-5-fluorophenyl)boronic acid Synonym
- 3-Cyano-5-fluorobenzeneboronic acid Synonym
- 5-Fluoro-3-cyanophenylboronic acid Synonym
- (3-Cyano-5-fluorophenyl)boronic acid Synonym
- 3-Fluoro-5-cyanophenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N#CC1=CC(F)=CC(=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BFNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=DLYWCECHXBOCAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(3-Cyano-5-fluorophenyl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 164.93200000000002 g/mol | RDKit |
| 165.03973702 g/mol | RDKit | |
| 164.932 g/mol | RDKit | |
| 164.93 g/mol | chempirical lib | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.25 Ų | RDKit |
| LogP | -0.62282 | RDKit |
| -0.6228 | RDKit | |
| Molar Refractivity | 40.94060000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.93 g/mol | CAS Common Chemistry |
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 |
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200 ppm
180
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20
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| 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 = 164.93 g/mol. Edit any field — others recompute live.
