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Molecule
Cyclopropylboronic Acid
CAS: 411235-57-9 · C3H7BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 411235-57-9
- Molecular Formula
- C3H7BO2
- Molecular Mass
- 85.90 g/mol
Identifiers
CAS Registry Number
411235-57-9
SMILES
OB(O)C1CC1
InChI Key
WLVKDFJTYKELLQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H7BO2/c5-4(6)3-1-2-3/h3,5-6H,1-2H2
Names and Synonyms
- Cyclopropylboronic Acid Common Name
- Boronic acid, B-cyclopropyl- Synonym
- Boronic acid, cyclopropyl- Synonym
- B-Cyclopropylboronic acid Synonym
- Cyclopropylboronic acid Synonym
- Cyclopropaneboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.90 g/mol | CAS Common Chemistry |
| 85.89900000000002 g/mol | RDKit | |
| 86.05390986399999 g/mol | RDKit | |
| 85.899 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H7BO2/c5-4(6)3-1-2-3/h3,5-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WLVKDFJTYKELLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopropylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.3768 | RDKit |
| Molar Refractivity | 23.175599999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 85.897 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 85.90 g/mol. Edit any field — others recompute live.
