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Molecule
Dihydroxypropylborane
CAS: 17745-45-8 · C3H9BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17745-45-8
- Molecular Formula
- C3H9BO2
- Molecular Mass
- 87.91499999999998 g/mol
Identifiers
CAS Registry Number
17745-45-8
SMILES
CCCB(O)O
InChI Key
JAQOMSTTXPGKTN-UHFFFAOYSA-N
InChI
InChI=1S/C3H9BO2/c1-2-3-4(5)6/h5-6H,2-3H2,1H3
Names and Synonyms
- Dihydroxypropylborane Synonym
- NSC 518339 Synonym
- B-Propylboronic Acid Synonym
- Boronic acid, B-propyl- Synonym
- 1-Propaneboronic acid Synonym
- Boronic acid, propyl- Synonym
- B-Propylboronic acid Synonym
- Propylboronic acid Synonym
- Dihydroxy(propyl)boron Synonym
- n-Propylboronic acid Synonym
- Propan-1-ylboronic acid Synonym
- 1-Propylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OB(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H9BO2/c1-2-3-4(5)6/h5-6H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAQOMSTTXPGKTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | B-Propylboronic acid | CAS Common Chemistry |
| Molecular Mass | 87.91499999999998 g/mol | RDKit |
| 88.069559928 g/mol | RDKit | |
| 87.915 g/mol | RDKit | |
| 87.913 g/mol | chempirical lib | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.13080000000000003 | RDKit |
| -0.1308 | RDKit | |
| Molar Refractivity | 25.28959999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 87.91 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 = 87.91 g/mol. Edit any field — others recompute live.
