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3-Nitrophthalic Anhydride
CAS: 641-70-3 | C8H3NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
641-70-3
Molecular Formula:
C8H3NO5
Molecular Mass:
193.11 g/mol
Names and Synonyms:
3-Nitrophthalic Anhydride
1,3-Isobenzofurandione, 4-nitro-
Phthalic anhydride, 3-nitro-
4-Nitro-1,3-isobenzofurandione
3-Nitrophthalic anhydride
3-Nitrophthalic acid anhydride
NSC 27006
NSC 4134
4-Nitroisobenzofuran-1,3-dione
4-Nitro-2-benzofuran-1,3-dione
Identifiers:
SMILES:
O=C1OC(=O)c2c1cccc2[N+](=O)[O-]
InChI:
InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
Key Properties
Melting Point
164 °C
CAS Common Chemistry
Density
1.36 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.11 g/mol | CAS Common Chemistry |
| 193.11399999999998 g/mol | RDKit | |
| 193.00112219599998 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.364 g/cm3 @ Temp: 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 |
| Name | 3-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 |
| LogP | 0.9053999999999999 | RDKit |
| Molar Refractivity | 42.842400000000005 | RDKit |
