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4-Chloro-2-Nitrobenzaldehyde
CAS: 5551-11-1 | C7H4ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5551-11-1
Molecular Formula:
C7H4ClNO3
Molecular Mass:
185.57 g/mol
Names and Synonyms:
4-Chloro-2-Nitrobenzaldehyde
Benzaldehyde, 4-chloro-2-nitro-
4-Chloro-2-nitrobenzaldehyde
2-Nitro-4-chlorobenzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(Cl)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H4ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-4H
Key Properties
Melting Point
67-68 °C
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 | 185.57 g/mol | CAS Common Chemistry |
| 185.56599999999997 g/mol | RDKit | |
| 184.987970668 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(Cl)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MZPNQUMLOFWSEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| LogP | 2.0607 | RDKit |
| Molar Refractivity | 43.493900000000004 | RDKit |
