Basic information
- CAS
943-39-5- Standard SMILES
O=C(OO)c1ccc([N+](=O)[O-])cc1- InChIKey
ZJAFQAPHWPSKRZ-UHFFFAOYSA-N- Molecular formula
- C7H5NO5
- Average molar mass
- 183.12 g/mol
- Monoisotopic mass
- 183.01677226
Names & identifiers
- Preferred name
- 4-Nitrobenzenecarboperoxoic acid
- IUPAC
- 4-nitrobenzenecarboperoxoic acid
- English name
- 4-nitroperoxybenzoic acid
- Molecular formula
- C7H5NO5
- Molecular weight
- 183.12
Names & synonyms
4-Nitroperoxybenzoic acid4-Nitroperbenzoic acid943-39-5Peroxybenzoic acid, p-nitro-4-nitrobenzenecarboperoxoic acidBenzenecarboperoxoic acid, 4-nitro-Z949X35PL0DTXSID4041523para-nitroperbenzoic acidpNPBARefChem:525962DTXCID2021523
Show more names
213-401-2p-Nitroperbenzoic acidp-Nitroperoxybenzoic acidNSC-68056Caswell No. 602AEINECS 213-401-2NSC 68056EPA Pesticide Chemical Code 597100
Database identifiers
- CAS
943-39-5- PubChem CID
- 70342
- DTXSID
DTXSID4041523- UNII
- Z949X35PL0
- EC Number
- 213-401-2
- Nikkaji
- J53.735G
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
SpringerMaterials PropertiesCrystal structure
Physical DescriptionSolid; [MP Biomedicals MSDS]
Physicochemical properties
- Melting point
- 138 °C · 138°C
- Boiling point
- 316.77 °C · 316.77°C (rough estimate)
- Density
- 1.6074 · 1.6074 (rough estimate)
- refractive index
- 1.628 · 1.6280 (estimate)
- solubility
- 3 · sol THF, ether, CHCl3, benzene.
- pka
- 6.71 · 6.71±0.40(Predicted)
- FDA UNII
- 949 X35PL0 · Z949X35PL0
- EPA Substance Registry System
- 4 · 4-Nitroperoxybenzoic acid (943-39-5)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryMay cause irritation; [MP Biomedicals MSDS] See 4-Nitrobenzoic acid.
Chemistry & industry
Applications
Uses4-Nitroperoxybenzoic acid is an electrophile that transfers oxygen to alkenes.
Preparation methods
PreparationThe reaction between Na2O2 and p-Nitrobenzoyl Chloride in THF in the presence of small quantities of water below -5 °C furnishes the sodium salt of PNPBA. p,p′- Dinitrobenzoyl peroxide and p-nitrobenzoic acid are removed from the reaction mixture during workup. PNPBA (purity 94-96%) is obtained in 85% yield (0.1 mol scale).
Upstream & downstream products
Upstream raw materials
Suppliers3 total
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
10 records
Compound notes
Loading…