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Molecule
B-(4-Nonylphenyl)Boronic Acid
CAS: 256383-45-6 · C15H25BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 256383-45-6
- Molecular Formula
- C15H25BO2
- Molecular Mass
- 248.18 g/mol
Identifiers
CAS Registry Number
256383-45-6
SMILES
CCCCCCCCCc1ccc(B(O)O)cc1
InChI Key
VONVJOGSLHAKOX-UHFFFAOYSA-N
InChI
InChI=1S/C15H25BO2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h10-13,17-18H,2-9H2,1H3
Names and Synonyms
- B-(4-Nonylphenyl)Boronic Acid Synonym
- Boronic acid, B-(4-nonylphenyl)- Synonym
- Boronic acid, (4-nonylphenyl)- Synonym
- B-(4-Nonylphenyl)boronic acid Synonym
- 4-Nonylphenylboronic acid Synonym
- p-Nonylphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.18 g/mol | CAS Common Chemistry |
| 248.17500000000004 g/mol | RDKit | |
| 248.19476043999998 g/mol | RDKit | |
| 248.175 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(C=C1)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H25BO2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h10-13,17-18H,2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VONVJOGSLHAKOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(4-Nonylphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.6595000000000013 | RDKit |
| 2.6595 | RDKit | |
| Molar Refractivity | 77.96460000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 248.173 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 248.18 g/mol. Edit any field — others recompute live.
