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3,4-Dichlorobenzaldehyde
CAS: 6287-38-3 | C7H4Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6287-38-3
Molecular Formula:
C7H4Cl2O
Molecular Mass:
175.01 g/mol
Names and Synonyms:
3,4-Dichlorobenzaldehyde
Benzaldehyde, 3,4-dichloro-
3,4-Dichlorobenzaldehyde
3,4-Dichlorobenzenecarboxaldehyde
m,p-Dichlorobenzaldehyde
NSC 8763
3,4-Dichlorobenzaldehlyde
Identifiers:
SMILES:
O=Cc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C7H4Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
Key Properties
Boiling Point
247.5 °C
CAS Common Chemistry
Melting Point
44 °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 | 175.01 g/mol | CAS Common Chemistry |
| 175.014 g/mol | RDKit | |
| 173.963920108 g/mol | RDKit | |
| Boiling Point | 247.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZWUSBSHBFFPRNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | 3,4-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 |
| Molar Refractivity | 41.84950000000001 | RDKit |
