Back to Search
4-Chlorobenzaldehyde
CAS: 104-88-1 | C7H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-88-1
Molecular Formula:
C7H5ClO
Molecular Weight:
140.569 g/mol
Names and Synonyms:
4-Chlorobenzaldehyde
1-Chloro-4-formylbenzene
4-Formylphenyl chloride
NSC 2078
p-Chlorophenylaldehyde
para-Chlorobenzaldehyde
p-Chlorobenzenecarboxaldehyde
p-Chlorobenzaldehyde
4-Chlorobenzaldehyde
Benzaldehyde, p-chloro-
Benzaldehyde, 4-chloro-
Identifiers:
SMILES:
O=Cc1ccc(Cl)cc1
InChI:
InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.57 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Chlorobenzaldehyde None | Legacy Database |
| cas-boiling-point | 213.5 °C None | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(Cl)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=AVPYQKSLYISFPO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 47.5 °C None | Legacy Database |
| cas-name | 4-Chlorobenzaldehyde None | Legacy Database |
| wikipedia-name | 4-Chlorobenzaldehyde None | Legacy Database |
| LogP | 2.1525 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.569 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.00289246 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.839500000000015 | RDKit |
