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Molecule
B-[4-(Hexyloxy)Phenyl]Boronic Acid
CAS: 121219-08-7 · C12H19BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121219-08-7
- Molecular Formula
- C12H19BO3
- Molecular Mass
- 222.09300000000002 g/mol
Identifiers
CAS Registry Number
121219-08-7
SMILES
CCCCCCOc1ccc(B(O)O)cc1
InChI Key
XYNVLFGOOWUKQS-UHFFFAOYSA-N
InChI
InChI=1S/C12H19BO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9,14-15H,2-5,10H2,1H3
Names and Synonyms
- B-[4-(Hexyloxy)Phenyl]Boronic Acid Common Name
- Boronic acid, B-[4-(hexyloxy)phenyl]- Synonym
- Boronic acid, [4-(hexyloxy)phenyl]- Synonym
- B-[4-(Hexyloxy)phenyl]boronic acid Synonym
- (4-Hexyloxyphenyl)boronic acid Synonym
- 4-Hexyloxybenzeneboronic acid Synonym
- p-Hexyloxyphenylboronic acid Synonym
- Para-hexyloxyphenylboronic acid Synonym
- 4-(n-Hexyl-1-oxy)phenylboronic acid Synonym
- (4-Hexoxyphenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OB(O)C1=CC=C(OCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19BO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9,14-15H,2-5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYNVLFGOOWUKQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-91 °C | CAS Common Chemistry |
| Name | B-[4-(Hexyloxy)phenyl]boronic acid | CAS Common Chemistry |
| Molecular Mass | 222.09300000000002 g/mol | RDKit |
| 222.142724868 g/mol | RDKit | |
| 222.093 g/mol | RDKit | |
| 222.091 g/mol | chempirical lib | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 1.3255 | RDKit |
| Molar Refractivity | 65.90460000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 222.09 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 222.09 g/mol. Edit any field — others recompute live.
