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B-(3-Fluoro-4′-Propyl[1,1′-Biphenyl]-4-Yl)Boronic Acid
CAS: 909709-42-8 | C15H16BFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
909709-42-8
Molecular Formula:
C15H16BFO2
Molecular Mass:
258.10 g/mol
Names and Synonyms:
B-(3-Fluoro-4′-Propyl[1,1′-Biphenyl]-4-Yl)Boronic Acid
Boronic acid, B-(3-fluoro-4′-propyl[1,1′-biphenyl]-4-yl)-
Boronic acid, (3-fluoro-4′-propyl[1,1′-biphenyl]-4-yl)-
B-(3-Fluoro-4′-propyl[1,1′-biphenyl]-4-yl)boronic acid
[3-Fluoro-4′-propylbiphenyl-4-yl]boronic acid
[2-Fluoro-4-(4-propylphenyl)phenyl]boronic acid
(3-Fluoro-4′-propyl-[1,1′-biphenyl]-4-yl)boronic acid
(3-Fluoro-4′-propyl-[1,1′-biphenyl]-4-yl)boronicacid
Identifiers:
SMILES:
CCCc1ccc(-c2ccc(B(O)O)c(F)c2)cc1
InChI:
InChI=1S/C15H16BFO2/c1-2-3-11-4-6-12(7-5-11)13-8-9-14(16(18)19)15(17)10-13/h4-10,18-19H,2-3H2,1H3
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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.10 g/mol | CAS Common Chemistry |
| 258.101 g/mol | RDKit | |
| 258.122738372 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(C=CC1B(O)O)C2=CC=C(C=C2)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H16BFO2/c1-2-3-11-4-6-12(7-5-11)13-8-9-14(16(18)19)15(17)10-13/h4-10,18-19H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XZGCBSYWWZAXRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(3-Fluoro-4′-propyl[1,1′-biphenyl]-4-yl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.125 | RDKit |
| Molar Refractivity | 75.65660000000001 | RDKit |
