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B-(3-Cyano-5-Fluorophenyl)Boronic Acid
CAS: 304858-67-1 | C7H5BFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
304858-67-1
Molecular Formula:
C7H5BFNO2
Molecular Mass:
164.93 g/mol
Names and Synonyms:
B-(3-Cyano-5-Fluorophenyl)Boronic Acid
Boronic acid, B-(3-cyano-5-fluorophenyl)-
Boronic acid, (3-cyano-5-fluorophenyl)-
B-(3-Cyano-5-fluorophenyl)boronic acid
3-Cyano-5-fluorobenzeneboronic acid
5-Fluoro-3-cyanophenylboronic acid
(3-Cyano-5-fluorophenyl)boronic acid
3-Fluoro-5-cyanophenylboronic acid
Identifiers:
SMILES:
N#Cc1cc(F)cc(B(O)O)c1
InChI:
InChI=1S/C7H5BFNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3,11-12H
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 | 164.93 g/mol | CAS Common Chemistry |
| 164.93200000000002 g/mol | RDKit | |
| 165.03973702 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 40.94060000000001 | RDKit |
