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B-Propylboronic Acid
CAS: 17745-45-8 | C3H9BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17745-45-8
Molecular Formula:
C3H9BO2
Molecular Mass:
87.91 g/mol
Names and Synonyms:
B-Propylboronic Acid
Boronic acid, B-propyl-
1-Propaneboronic acid
Boronic acid, propyl-
B-Propylboronic acid
Propylboronic acid
Dihydroxy(propyl)boron
Dihydroxypropylborane
NSC 518339
n-Propylboronic acid
Propan-1-ylboronic acid
1-Propylboronic acid
Identifiers:
SMILES:
CCCB(O)O
InChI:
InChI=1S/C3H9BO2/c1-2-3-4(5)6/h5-6H,2-3H2,1H3
Key Properties
Melting Point
107 °C
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 | 87.91 g/mol | CAS Common Chemistry |
| 87.91499999999998 g/mol | RDKit | |
| 88.069559928 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 25.28959999999999 | RDKit |
