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Meta-Chloroperoxybenzoic Acid
CAS: 937-14-4 | C7H5ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
937-14-4
Molecular Formula:
C7H5ClO3
Molecular Mass:
172.57 g/mol
Names and Synonyms:
Meta-Chloroperoxybenzoic Acid
Benzenecarboperoxoic acid, 3-chloro-
Peroxybenzoic acid, m-chloro-
3-Chlorobenzenecarboperoxoic acid
3-Chloroperbenzoic acid
3-Chloroperoxybenzoic acid
m-Chlorobenzoyl hydroperoxide
m-Chloroperoxobenzoic acid
MCPBA
m-Chloroperbenzoic acid
m-Chloroperoxybenzoic acid
m-Chloroperoxybenzoic acid
NSC 97094
3-Chlorobenzoperoxoic acid
Meta-chloroperoxybenzoic acid
3-Chlorobenzene-1-carboperoxoic acid
Identifiers:
SMILES:
O=C(OO)c1cccc(Cl)c1
InChI:
InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H
Key Properties
Melting Point
93 °C (decomp)
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 | 172.57 g/mol | CAS Common Chemistry |
| 172.56699999999998 g/mol | RDKit | |
| 171.99272169999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Meta-Chloroperoxybenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(OO)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H | CAS Common Chemistry |
| InChI Key | InChIKey=NHQDETIJWKXCTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C (decomp) | CAS Common Chemistry |
| Name | m-Chloroperbenzoic acid | CAS Common Chemistry |
| meta-Chloroperoxybenzoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 11 | 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 | 1.9698 | RDKit |
| Molar Refractivity | 39.49630000000001 | RDKit |
