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Molecule
Ferroceneboronic Acid
CAS: 12152-94-2 · C10H11BFeO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12152-94-2
- Molecular Formula
- C10H11BFeO2
- Molecular Mass
- 229.853 g/mol
Identifiers
CAS Registry Number
12152-94-2
SMILES
O[B-](O)=C1C=CC=C1.[Fe+2].c1cc[cH-]c1
InChI Key
XCHXIPVWFCEEMB-UHFFFAOYSA-N
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
Names and Synonyms
- Ferroceneboronic Acid Synonym
- Ferrocene, borono- Synonym
- Ferroceneboronic acid Synonym
- Iron, (boronocyclopentadienyl)cyclopentadienyl- Synonym
- Boronoferrocene Synonym
- Cyclopentadieneboronic acid, cyclopentadienyliron deriv. Synonym
- Ferrocenylboronic acid Synonym
- NSC 119337 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 229.853 g/mol | RDKit |
| 230.02014749199998 g/mol | RDKit | |
| 234.891 g/mol | chempirical lib | |
| 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 |
| 0.7423 | RDKit | |
| Molar Refractivity | 55.51360000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.85 g/mol | CAS Common Chemistry |
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 = 229.85 g/mol. Edit any field — others recompute live.
