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Molecule
(4-Propylphenyl)Boronic Acid
CAS: 134150-01-9 · C9H13BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134150-01-9
- Molecular Formula
- C9H13BO2
- Molecular Mass
- 164.01299999999998 g/mol
Identifiers
CAS Registry Number
134150-01-9
SMILES
CCCc1ccc(B(O)O)cc1
InChI Key
WLCGYIWOKVWFLB-UHFFFAOYSA-N
InChI
InChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3
Names and Synonyms
- (4-Propylphenyl)Boronic Acid Synonym
- 4-Propylbenzeneboronic acid Synonym
- (4-Propylphenyl)boronic acid Synonym
- Boronic acid, B-(4-propylphenyl)- Synonym
- Boronic acid, (4-propylphenyl)- Synonym
- B-(4-Propylphenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OB(O)C1=CC=C(C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLCGYIWOKVWFLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Propylphenyl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 164.01299999999998 g/mol | RDKit |
| 164.10086005600002 g/mol | RDKit | |
| 164.013 g/mol | RDKit | |
| 164.011 g/mol | chempirical lib | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.3189000000000001 | RDKit |
| 0.3189 | RDKit | |
| Molar Refractivity | 50.26260000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 164.01 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 164.01 g/mol. Edit any field — others recompute live.
