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n-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 Weight:
87.91499999999998 g/mol
Names and Synonyms:
n-Propylboronic acid
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
Dihydroxypropylborane
Synonym
NSC 518339
Synonym
Propan-1-ylboronic acid
Synonym
1-Propylboronic acid
Synonym
Identifiers:
SMILES:
CCCB(O)O
InChI:
InChI=1S/C3H9BO2/c1-2-3-4(5)6/h5-6H,2-3H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.91499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.069559928 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.13080000000000003 | RDKit |
| molecular_mass | 87.91 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)CCC None | Legacy Database |
| cas-inchi | InChI=1S/C3H9BO2/c1-2-3-4(5)6/h5-6H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JAQOMSTTXPGKTN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107 °C None | Legacy Database |
| cas-name | B-Propylboronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.28959999999999 | RDKit |