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Ferroceneboronic Acid
CAS: 12152-94-2 | C10H11BFeO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12152-94-2
Molecular Formula:
C10H11BFeO2
Molecular Mass:
229.85 g/mol
Names and Synonyms:
Ferroceneboronic Acid
Ferrocene, borono-
Ferroceneboronic acid
Iron, (boronocyclopentadienyl)cyclopentadienyl-
Boronoferrocene
Cyclopentadieneboronic acid, cyclopentadienyliron deriv.
Ferrocenylboronic acid
NSC 119337
Identifiers:
SMILES:
O[B-](O)=C1C=CC=C1.[Fe+2].c1cc[cH-]c1
InChI:
InChI=1S/C5H6BO2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4,7-8H;1-5H;/q2*-1;+2
Key Properties
Melting Point
136-140 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.85 g/mol | CAS Common Chemistry |
| 229.853 g/mol | RDKit | |
| 230.02014749199998 g/mol | RDKit | |
| Canonical SMILES | OB(O)[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]67894532[CH]=%10[CH]9=[CH]8[CH-]7[CH]%106 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6BO2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4,7-8H;1-5H;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=XCHXIPVWFCEEMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-140 °C (decomp) | CAS Common Chemistry |
| Name | Ferroceneboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.7423000000000001 | RDKit |
| Molar Refractivity | 55.51360000000003 | RDKit |
