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Molecule
Meta-Chloroperoxybenzoic Acid
CAS: 937-14-4 · C7H5ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 937-14-4
- Molecular Formula
- C7H5ClO3
- Molecular Mass
- 172.57 g/mol
Identifiers
CAS Registry Number
937-14-4
SMILES
O=C(OO)c1cccc(Cl)c1
InChI Key
NHQDETIJWKXCTC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H
Names and Synonyms
- Meta-Chloroperoxybenzoic Acid Synonym
- Benzenecarboperoxoic acid, 3-chloro- Synonym
- Peroxybenzoic acid, m-chloro- Synonym
- 3-Chlorobenzenecarboperoxoic acid Synonym
- 3-Chloroperbenzoic acid Synonym
- 3-Chloroperoxybenzoic acid Synonym
- m-Chlorobenzoyl hydroperoxide Synonym
- m-Chloroperoxobenzoic acid Synonym
- MCPBA Synonym
- m-Chloroperbenzoic acid Synonym
- m-Chloroperoxybenzoic acid Synonym
- m-Chloroperoxybenzoic acid Synonym
- NSC 97094 Synonym
- 3-Chlorobenzoperoxoic acid Synonym
- Meta-chloroperoxybenzoic acid Synonym
- 3-Chlorobenzene-1-carboperoxoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.57 g/mol | CAS Common Chemistry |
| 172.56699999999998 g/mol | RDKit | |
| 172.567 g/mol | RDKit | |
| 172.564 g/mol | chempirical lib | |
| 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.99272169999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 172.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO3.
