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Molecule
B-(4′-Propyl[1,1′-Biphenyl]-4-Yl)Boronic Acid
CAS: 153035-56-4 · C15H17BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 153035-56-4
- Molecular Formula
- C15H17BO2
- Molecular Mass
- 240.11 g/mol
Identifiers
CAS Registry Number
153035-56-4
SMILES
CCCc1ccc(-c2ccc(B(O)O)cc2)cc1
InChI Key
NOQFUISBLHCDSR-UHFFFAOYSA-N
InChI
InChI=1S/C15H17BO2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11,17-18H,2-3H2,1H3
Names and Synonyms
- B-(4′-Propyl[1,1′-Biphenyl]-4-Yl)Boronic Acid Synonym
- Boronic acid, B-(4′-propyl[1,1′-biphenyl]-4-yl)- Synonym
- Boronic acid, (4′-propyl[1,1′-biphenyl]-4-yl)- Synonym
- B-(4′-Propyl[1,1′-biphenyl]-4-yl)boronic acid Synonym
- (4′-Propyl-1,1′-biphenyl-4-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.11 g/mol | CAS Common Chemistry |
| 240.11100000000002 g/mol | RDKit | |
| 240.13216018399999 g/mol | RDKit | |
| 240.111 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=CC(=CC1)C2=CC=C(C=C2)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H17BO2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11,17-18H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NOQFUISBLHCDSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(4′-Propyl[1,1′-biphenyl]-4-yl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 1.9858999999999996 | RDKit |
| 1.9859 | RDKit | |
| Molar Refractivity | 75.69860000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 240.109 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 240.11 g/mol. Edit any field — others recompute live.
