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Molecule
2,4-Dichlorobenzaldehyde
CAS: 874-42-0 · C7H4Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874-42-0
- Molecular Formula
- C7H4Cl2O
- Molecular Mass
- 175.01 g/mol
Identifiers
CAS Registry Number
874-42-0
SMILES
O=Cc1ccc(Cl)cc1Cl
InChI Key
YSFBEAASFUWWHU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
Names and Synonyms
- 2,4-Dichlorobenzaldehyde Systematic Name
- Benzaldehyde, 2,4-dichloro- Synonym
- 2,4-Dichlorobenzaldehyde Synonym
- o,p-Dichlorobenzaldehyde Synonym
- NSC 8762 Synonym
- 2,4-Dichlorophenylcarboxaldehyde 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 | |
| Boiling Point | 233 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YSFBEAASFUWWHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 2,4-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 | 41.84950000000001 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
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.
External Resources
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MW = 175.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl2O.
