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Molecule
B-(4-Fluoro-1-Naphthalenyl)Boronic Acid
CAS: 182344-25-8 · C10H8BFO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 182344-25-8
- Molecular Formula
- C10H8BFO2
- Molecular Mass
- 189.982 g/mol
Identifiers
CAS Registry Number
182344-25-8
SMILES
OB(O)c1ccc(F)c2ccccc12
InChI Key
IDCGAEJGZLYEAZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BFO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,13-14H
Names and Synonyms
- B-(4-Fluoro-1-Naphthalenyl)Boronic Acid Synonym
- Boronic acid, B-(4-fluoro-1-naphthalenyl)- Synonym
- Boronic acid, (4-fluoro-1-naphthalenyl)- Synonym
- B-(4-Fluoro-1-naphthalenyl)boronic acid Synonym
- (4-Fluoronaphthalen-1-yl)boronic acid Synonym
- (4-Fluoro-1-naphthyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | FC1=CC=C(B(O)O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BFO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=IDCGAEJGZLYEAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(4-Fluoro-1-naphthalenyl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 189.982 g/mol | RDKit |
| 190.060138116 g/mol | RDKit | |
| 189.98 g/mol | chempirical lib | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.6586999999999997 | RDKit |
| 0.6587 | RDKit | |
| Molar Refractivity | 53.73160000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.98 g/mol | CAS Common Chemistry |
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 = 189.98 g/mol. Edit any field — others recompute live.
