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Molecule
Peroxybenzoic Acid
CAS: 93-59-4 · C7H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-59-4
- Molecular Formula
- C7H6O3
- Molecular Mass
- 138.12 g/mol
Identifiers
CAS Registry Number
93-59-4
SMILES
O=C(OO)c1ccccc1
InChI Key
XCRBXWCUXJNEFX-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,9H
Names and Synonyms
- Peroxybenzoic Acid Synonym
- Benzenecarboperoxoic acid Synonym
- Peroxybenzoic acid Synonym
- Benzoyl hydrogen peroxide Synonym
- Benzoyl hydroperoxide Synonym
- Perbenzoic acid Synonym
- Hydroperoxide, benzoyl Synonym
- Peroxobenzoic acid Synonym
- PBA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.122 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Peroxybenzoic_acid | CAS Common Chemistry |
| Boiling Point | 105 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OO)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,9H | CAS Common Chemistry |
| InChI Key | InChIKey=XCRBXWCUXJNEFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | Perbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.3164 | RDKit |
| Molar Refractivity | 34.48630000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.03169405199998 g/mol | RDKit |
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 = 138.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O3.
