Back to Search
4-Nitrophenyl Formate
CAS: 1865-01-6 | C7H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1865-01-6
Molecular Formula:
C7H5NO4
Molecular Mass:
167.12 g/mol
Names and Synonyms:
4-Nitrophenyl Formate
Formic acid, 4-nitrophenyl ester
Formic acid, p-nitrophenyl ester
4-Nitrophenyl formate
p-Nitrophenyl formate
NSC 154301
Identifiers:
SMILES:
O=COc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C7H5NO4/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-5H
Key Properties
Melting Point
73-74 °C @ Solvent: Tetrahydrofuran
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 | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999998 g/mol | RDKit | |
| 167.02185764 g/mol | RDKit | |
| Canonical SMILES | O=COC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=IEXRKQFZXJSHOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C @ Solvent: Tetrahydrofuran | CAS Common Chemistry |
| Name | 4-Nitrophenyl formate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 1.13 | RDKit |
| Molar Refractivity | 39.78840000000002 | RDKit |
