Back to Search
4-Nitrophenyl Chloroformate
CAS: 7693-46-1 | C7H4ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7693-46-1
Molecular Formula:
C7H4ClNO4
Molecular Mass:
201.56 g/mol
Names and Synonyms:
4-Nitrophenyl Chloroformate
Carbonochloridic acid, 4-nitrophenyl ester
Formic acid, chloro-, p-nitrophenyl ester
p-Nitrophenyl chloroformate
(p-Nitrophenoxy)carbonyl chloride
4-Nitrophenyl chloroformate
Chloroformic acid p-nitrophenyl ester
p-Nitrophenyl chlorocarbonate
p-Nitrophenol chloroformate
(4-Nitrophenoxy)carbonyl chloride
Chloroformic acid 4-nitrophenyl ester
4-Nitrophenyl carbonochloridate
4-Nitrophenyl chlorocarbonate
Hypochlorous acid, 4-nitrophenyl ester
Identifiers:
SMILES:
O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C7H4ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-4H
Key Properties
Boiling Point
115-128 °C @ Press: 0.8-2.5 Torr
CAS Common Chemistry
Melting Point
81-82 °C @ Solvent: Carbon tetrachloride
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 | 201.56 g/mol | CAS Common Chemistry |
| 201.565 g/mol | RDKit | |
| 200.982885288 g/mol | RDKit | |
| Boiling Point | 115-128 °C @ Press: 0.8-2.5 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.3324 | RDKit |
| Molar Refractivity | 44.97340000000001 | RDKit |
