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Molecule
4-Nitrophenyl Chloroformate
CAS: 7693-46-1 · C7H4ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7693-46-1
- Molecular Formula
- C7H4ClNO4
- Molecular Mass
- 201.56 g/mol
Identifiers
CAS Registry Number
7693-46-1
SMILES
O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChI Key
NXLNNXIXOYSCMB-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-4H
Names and Synonyms
- 4-Nitrophenyl Chloroformate Synonym
- Carbonochloridic acid, 4-nitrophenyl ester Synonym
- Formic acid, chloro-, p-nitrophenyl ester Synonym
- p-Nitrophenyl chloroformate Synonym
- (p-Nitrophenoxy)carbonyl chloride Synonym
- 4-Nitrophenyl chloroformate Synonym
- Chloroformic acid p-nitrophenyl ester Synonym
- p-Nitrophenyl chlorocarbonate Synonym
- p-Nitrophenol chloroformate Synonym
- (4-Nitrophenoxy)carbonyl chloride Synonym
- Chloroformic acid 4-nitrophenyl ester Synonym
- 4-Nitrophenyl carbonochloridate Synonym
- 4-Nitrophenyl chlorocarbonate Synonym
- Hypochlorous acid, 4-nitrophenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.56 g/mol | CAS Common Chemistry |
| 201.565 g/mol | RDKit | |
| 201.562 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)OC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NXLNNXIXOYSCMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-82 °C @ Solvent: Carbon tetrachloride | CAS Common Chemistry |
| Name | 4-Nitrophenyl chloroformate | 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 | 2.3324 | RDKit |
| Molar Refractivity | 44.97340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.982885288 g/mol | RDKit |
| Boiling Point | 115-128 °C @ 0.8-2.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 201.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO4.
