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Molecule
2,3-Dichlorobenzaldehyde
CAS: 6334-18-5 · C7H4Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6334-18-5
- Molecular Formula
- C7H4Cl2O
- Molecular Mass
- 175.01 g/mol
Identifiers
CAS Registry Number
6334-18-5
SMILES
O=Cc1cccc(Cl)c1Cl
InChI Key
LLMLNAVBOAMOEE-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-10)7(6)9/h1-4H
Names and Synonyms
- 2,3-Dichlorobenzaldehyde Systematic Name
- Benzaldehyde, 2,3-dichloro- Synonym
- 2,3-Dichlorobenzaldehyde Synonym
- NSC 28450 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.01 g/mol | CAS Common Chemistry |
| 175.01399999999998 g/mol | RDKit | |
| 175.014 g/mol | RDKit | |
| 175.008 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1C=CC=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-10)7(6)9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=LLMLNAVBOAMOEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-67 °C | CAS Common Chemistry |
| Name | 2,3-Dichlorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.805900000000001 | RDKit |
| 2.8059 | RDKit | |
| Molar Refractivity | 41.849500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.963920108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 175.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl2O.
