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6-Nitrophthalide
CAS: 610-93-5 | C8H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610-93-5
Molecular Formula:
C8H5NO4
Molecular Mass:
179.13 g/mol
Names and Synonyms:
6-Nitrophthalide
1(3H)-Isobenzofuranone, 6-nitro-
Phthalide, 6-nitro-
6-Nitro-1(3H)-isobenzofuranone
6-Nitrophthalide
NSC 11332
Identifiers:
SMILES:
O=C1OCc2ccc([N+](=O)[O-])cc21
InChI:
InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2
Key Properties
Melting Point
145 °C
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 | 179.13 g/mol | CAS Common Chemistry |
| 179.13099999999997 g/mol | RDKit | |
| 179.02185764 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2=CC=C(C=C12)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RNWGZXAHUPFXLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | 6-Nitrophthalide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 1.2652 | RDKit |
| Molar Refractivity | 42.21590000000001 | RDKit |
