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Molecule
4-Nitrophenyl Acetate
CAS: 830-03-5 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 830-03-5
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
830-03-5
SMILES
CC(=O)Oc1ccc([N+](=O)[O-])cc1
InChI Key
QAUUDNIGJSLPSX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
Names and Synonyms
- 4-Nitrophenyl Acetate Synonym
- Acetic acid, 4-nitrophenyl ester Synonym
- Acetic acid, p-nitrophenyl ester Synonym
- Phenol, p-nitro-, acetate Synonym
- p-Nitrophenol acetate Synonym
- p-Nitrophenyl acetate Synonym
- 4-Nitrophenyl acetate Synonym
- p-Acetoxynitrobenzene Synonym
- p-Nitrobenzene acetate Synonym
- NSC 2633 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.147 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QAUUDNIGJSLPSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 4-Nitrophenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 1.5200999999999998 | RDKit |
| 1.5201 | RDKit | |
| Molar Refractivity | 44.40540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO4.
