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Molecule
3-Nitrophthalic Anhydride
CAS: 641-70-3 · C8H3NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 641-70-3
- Molecular Formula
- C8H3NO5
- Molecular Mass
- 193.11 g/mol
Identifiers
CAS Registry Number
641-70-3
SMILES
O=C1OC(=O)c2c1cccc2[N+](=O)[O-]
InChI Key
ROFZMKDROVBLNY-UHFFFAOYSA-N
InChI
InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
Names and Synonyms
- 3-Nitrophthalic Anhydride Systematic Name
- 1,3-Isobenzofurandione, 4-nitro- Synonym
- Phthalic anhydride, 3-nitro- Synonym
- 4-Nitro-1,3-isobenzofurandione Synonym
- 3-Nitrophthalic anhydride Synonym
- 3-Nitrophthalic acid anhydride Synonym
- NSC 27006 Synonym
- NSC 4134 Synonym
- 4-Nitroisobenzofuran-1,3-dione Synonym
- 4-Nitro-2-benzofuran-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 3-Nitrophthalic anhydride | CAS Common Chemistry |
| Molecular Mass | 193.11 g/mol | CAS Common Chemistry |
| 193.11399999999998 g/mol | RDKit | |
| 193.114 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.364 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC(=O)C=2C1=CC=CC2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ROFZMKDROVBLNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | 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 | 0.9053999999999999 | RDKit |
| 0.9054 | RDKit | |
| Molar Refractivity | 42.842400000000005 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 193.11 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3NO5.
