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Molecule
4-Chlorobenzaldehyde
CAS: 104-88-1 · C7H5ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-88-1
- Molecular Formula
- C7H5ClO
- Molecular Mass
- 140.57 g/mol
Identifiers
CAS Registry Number
104-88-1
SMILES
O=Cc1ccc(Cl)cc1
InChI Key
AVPYQKSLYISFPO-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
Names and Synonyms
- 4-Chlorobenzaldehyde Systematic Name
- Benzaldehyde, 4-chloro- Synonym
- Benzaldehyde, p-chloro- Synonym
- 4-Chlorobenzaldehyde Synonym
- p-Chlorobenzaldehyde Synonym
- p-Chlorobenzenecarboxaldehyde Synonym
- para-Chlorobenzaldehyde Synonym
- p-Chlorophenylaldehyde Synonym
- NSC 2078 Synonym
- 4-Formylphenyl chloride Synonym
- 1-Chloro-4-formylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.57 g/mol | CAS Common Chemistry |
| 140.569 g/mol | RDKit | |
| 140.566 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Chlorobenzaldehyde | CAS Common Chemistry |
| Boiling Point | 213.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=AVPYQKSLYISFPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.5 °C | CAS Common Chemistry |
| Name | 4-Chlorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.1525 | RDKit |
| Molar Refractivity | 36.839500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.00289246 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 = 140.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO.
