mCPBA

Athanor · official

C₇H₅ClO₃ · 172.56 g/mol

IUPAC name: 3-chlorobenzenecarboperoxoic acid

Also called meta-chloroperoxybenzoic acid, MCPBA, epoxidation

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

DangerFlammable liquid and vapor · Heating may cause a fire · May cause fire or explosion; strong Oxidizer · Harmful if swallowed · Causes severe skin burns and eye damage · Causes skin irritation · May cause an allergic skin reaction · Causes serious eye damage · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name: 3-chlorobenzenecarboperoxoic acid
Synonyms: meta-chloroperoxybenzoic acid, MCPBA, epoxidation
+ 37 more
3-Chloroperoxybenzoic acid, 3-Chloroperbenzoic acid, M-Chloroperoxybenzoic acid, M-Chloroperbenzoic acid, 3-Chlorobenzenecarboperoxoic acid, m-CPBA, Benzenecarboperoxoic acid, 3-chloro-, m-Chlorobenzoyl hydroperoxide, Perbenzoic acid, m-chloro-, Peroxybenzoic acid, m-chloro-, G203D4H1RB, NSC-97094, DTXSID0061325, CHEBI:52091, RefChem:93524, DTXCID7048879, 213-322-3, 3-chlorobenzoperoxoic acid, meta-chloroperbenzoic acid, 3-chlorobenzene-1-carboperoxoic acid, NSC 97094, 3-chloro-benzenecarboperoxoic acid, metachloroperbenzoic acid, MFCD00002127, 3-chlorobenzeneperoxycarboxylic acid, CCRIS 639, m-chloro-perbenzoic acid, EINECS 213-322-3, 3-chloro peroxybenzoic acid, 3-chloroperoxy-benzoic acid, BRN 0608317, 3-Chloroperbenzoic Acid (Technical Grade, wet with water), UNII-G203D4H1RB, m-chloroperbezoic acid, m-chlorperbenzoic acid, 3-chlorperbenzoic acid, metachlorperbenzoic acid
Molecular formula: C₇H₅ClO₃
Empirical formula: C₇H₅ClO₃
Molecular weight: 172.56 g/mol
Exact mass: 171.99272
CAS number: 937-14-4
PubChem CID: 70297
Canonical SMILES: C1=CC(=CC(=C1)Cl)C(=O)OO
Isomeric SMILES: C1=CC(=CC(=C1)Cl)C(=O)OO
InChI: InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H
InChIKey: NHQDETIJWKXCTC-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

Appearance: This solid peroxide is sensitive to heat. Storage of this material must be done so with stringent temperature control measures. Its explosion hazard is also mitigated by mixing the peroxide in a solvent slurry.[1]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 11
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 1
H-bond acceptors: 3
Rotatable bonds: 1 computed here · PubChem 2
TPSA (Å²): 46.5
Formal charge: 0
XLogP3: 2.4 PubChem
Complexity: 149 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C48.72%
H2.92%
Cl20.54%
O27.81%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 1.97 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.49 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.89 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 172.57
log P ≤ 5 (Crippen): 1.97
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 60 company reports to ECHA. Source [2].

Flammable
Oxidizer
Corrosive
Harmful or irritant

H226Flammable liquid and vapor (60% of reports)
H242Heating may cause a fire (21.7% of reports)
H271May cause fire or explosion; strong Oxidizer (15% of reports)
H302Harmful if swallowed (13.3% of reports)
H314Causes severe skin burns and eye damage (71.7% of reports)
H315Causes skin irritation (26.7% of reports)
H317May cause an allergic skin reaction (21.7% of reports)
H318Causes serious eye damage (65% of reports)
H319Causes serious eye irritation (26.7% of reports)
H335May cause respiratory irritation (25% of reports)

Precautionary statements: P210, P220, P233, P234, P235, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P283, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P306+P360, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P370+P378, P371+P380+P375, P403, P403+P233, P403+P235, P405, P410, P411, P420, P501

First aid

Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]: Refer to the "General First Aid" section. Specific First Aid: Contaminated clothing may be a fire risk when dry. (ERG, 2024)[1]

Safety data sheets on the supplier’s page: Molport, BenchChem, Thermo Fisher Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[5]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.