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B-(2-Fluoro-3-Formylphenyl)Boronic Acid
CAS: 849061-98-9 | C7H6BFO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
849061-98-9
Molecular Formula:
C7H6BFO3
Molecular Mass:
167.93 g/mol
Names and Synonyms:
B-(2-Fluoro-3-Formylphenyl)Boronic Acid
Boronic acid, B-(2-fluoro-3-formylphenyl)-
Boronic acid, (2-fluoro-3-formylphenyl)-
B-(2-Fluoro-3-formylphenyl)boronic acid
(2-Fluoro-3-formylphenyl)boronic acid
Identifiers:
SMILES:
O=Cc1cccc(B(O)O)c1F
InChI:
InChI=1S/C7H6BFO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4,11-12H
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 | 167.93 g/mol | CAS Common Chemistry |
| 167.93199999999996 g/mol | RDKit | |
| 168.039402672 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=CC(B(O)O)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BFO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=YJXJCPZHXDDRNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(2-Fluoro-3-formylphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.6820000000000002 | RDKit |
| Molar Refractivity | 41.6131 | RDKit |
