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Molecule
4-Nitrophenyl Formate
CAS: 1865-01-6 · C7H5NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1865-01-6
- Molecular Formula
- C7H5NO4
- Molecular Mass
- 167.12 g/mol
Identifiers
CAS Registry Number
1865-01-6
SMILES
O=COc1ccc([N+](=O)[O-])cc1
InChI Key
IEXRKQFZXJSHOB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-5H
Names and Synonyms
- 4-Nitrophenyl Formate Systematic Name
- Formic acid, 4-nitrophenyl ester Synonym
- Formic acid, p-nitrophenyl ester Synonym
- 4-Nitrophenyl formate Synonym
- p-Nitrophenyl formate Synonym
- NSC 154301 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999998 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 |
| 64.6 Ų | chempirical lib | |
| LogP | 1.13 | RDKit |
| Molar Refractivity | 39.78840000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 167.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO4.
