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Molecule
4-Nitrophthalic Anhydride
CAS: 5466-84-2 · C8H3NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5466-84-2
- Molecular Formula
- C8H3NO5
- Molecular Mass
- 193.11 g/mol
Identifiers
CAS Registry Number
5466-84-2
SMILES
O=C1OC(=O)c2cc([N+](=O)[O-])ccc21
InChI Key
MMVIDXVHQANYAE-UHFFFAOYSA-N
InChI
InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H
Names and Synonyms
- 4-Nitrophthalic Anhydride Systematic Name
- 1,3-Isobenzofurandione, 5-nitro- Synonym
- Phthalic anhydride, 4-nitro- Synonym
- 5-Nitro-1,3-isobenzofurandione Synonym
- 4-Nitrophthalic anhydride Synonym
- 4-Nitrophthalic acid anhydride Synonym
- 5-Nitrophthalic anhydride Synonym
- 5-Nitroisobenzofuran-1,3-dione Synonym
- NSC 26424 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.11 g/mol | CAS Common Chemistry |
| 193.11399999999998 g/mol | RDKit | |
| 193.114 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.441 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC(=O)C2=CC(=CC=C12)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=MMVIDXVHQANYAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 4-Nitrophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.51 Ų | RDKit |
| 81.67 Ų | chempirical lib | |
| LogP | 0.9054 | RDKit |
| Molar Refractivity | 42.84240000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.00112219599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 193.11 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3NO5.
