Back to Search
Molecule
P-Chlorobenzoyl Peroxide
CAS: 94-17-7 · C14H8Cl2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-17-7
- Molecular Formula
- C14H8Cl2O4
- Molecular Mass
- 311.12 g/mol
Identifiers
CAS Registry Number
94-17-7
SMILES
O=C(OOC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI Key
OXYKVVLTXXXVRT-UHFFFAOYSA-N
InChI
InChI=1S/C14H8Cl2O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10/h1-8H
Names and Synonyms
- P-Chlorobenzoyl Peroxide Synonym
- Peroxide, bis(4-chlorobenzoyl) Synonym
- Peroxide, bis(p-chlorobenzoyl) Synonym
- Bis(4-chlorobenzoyl) peroxide Synonym
- Bis(p-chlorobenzoyl) peroxide Synonym
- p-Chlorobenzoyl peroxide Synonym
- p,p′-Dichlorobenzoyl peroxide Synonym
- 4-Chlorobenzoyl peroxide Synonym
- p,p′-Dichlorodibenzoyl peroxide Synonym
- Cadox PS Synonym
- Di(p-chlorobenzoyl) peroxide Synonym
- 4,4′-Dichlorobenzoyl peroxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.12 g/mol | CAS Common Chemistry |
| 311.114 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OOC(=O)C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8Cl2O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=OXYKVVLTXXXVRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C | CAS Common Chemistry |
| Name | p-Chlorobenzoyl peroxide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 3.922200000000002 | RDKit |
| 3.9222 | RDKit | |
| Molar Refractivity | 73.73500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 309.979964096 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
Convert
Quick conversion
MW = 311.12 g/mol. Edit any field — others recompute live.
