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(3-Fluoropyridin-4-Yl)Boronic Acid
CAS: 458532-97-3 | C5H5BFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
458532-97-3
Molecular Formula:
C5H5BFNO2
Molecular Weight:
140.90999999999997 g/mol
Names and Synonyms:
(3-Fluoropyridin-4-Yl)Boronic Acid
3-Fluoropyridine-4-boronic acid
3-Fluoro-4-pyridylboronic acid
(3-Fluoropyridin-4-yl)boronic acid
B-(3-Fluoro-4-pyridinyl)boronic acid
Boronic acid, (3-fluoro-4-pyridinyl)-
Boronic acid, B-(3-fluoro-4-pyridinyl)-
Identifiers:
SMILES:
OB(O)c1ccncc1F
InChI:
InChI=1S/C5H5BFNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H
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 |
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200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 140.90999999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 141.03973702 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 53.35 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | -1.0995000000000004 | RDKit |
cas-canonical-smile | FC=1C=NC=CC1B(O)O None | Legacy Database |
molecular_mass | 140.91 g/mol | Legacy Database |
cas-inchi | InChI=1S/C5H5BFNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H None | Legacy Database |
cas-inchi-key | InChIKey=QUHSESYLMZVXCN-UHFFFAOYSA-N None | Legacy Database |
cas-name | (3-Fluoropyridin-4-yl)boronic acid None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 34.0206 | RDKit |