Back to Search
Peroxybenzoic Acid
CAS: 93-59-4 | C7H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-59-4
Molecular Formula:
C7H6O3
Molecular Weight:
138.12199999999999 g/mol
Names and Synonyms:
Peroxybenzoic Acid
Benzenecarboperoxoic acid
Peroxybenzoic acid
Benzoyl hydrogen peroxide
Benzoyl hydroperoxide
Perbenzoic acid
Hydroperoxide, benzoyl
Peroxobenzoic acid
PBA
Identifiers:
SMILES:
O=C(OO)c1ccccc1
InChI:
InChI=1S/C7H6O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,9H
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 | 138.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.03169405199998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3164 | RDKit |
| molecular_mass | 138.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Peroxybenzoic_acid None | Legacy Database |
| cas-boiling-point | 105 °C None | Legacy Database |
| cas-canonical-smile | O=C(OO)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,9H None | Legacy Database |
| cas-inchi-key | InChIKey=XCRBXWCUXJNEFX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42 °C None | Legacy Database |
| cas-name | Perbenzoic acid None | Legacy Database |
| wikipedia-name | Peroxybenzoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.48630000000001 | RDKit |
