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Molecule
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
Identifiers
CAS Registry Number
5551-11-1
SMILES
O=Cc1ccc(Cl)cc1[N+](=O)[O-]
InChI Key
MZPNQUMLOFWSEK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-4H
Names and Synonyms
- 4-Chloro-2-Nitrobenzaldehyde Systematic Name
- Benzaldehyde, 4-chloro-2-nitro- Synonym
- 4-Chloro-2-nitrobenzaldehyde Synonym
- 2-Nitro-4-chlorobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.57 g/mol | CAS Common Chemistry |
| 185.56599999999997 g/mol | RDKit | |
| 185.566 g/mol | RDKit | |
| 185.563 g/mol | chempirical lib | |
| 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 |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.0607 | RDKit |
| Molar Refractivity | 43.493900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.987970668 g/mol | RDKit |
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
180
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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 = 185.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO3.
