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Molecule
3-Chlorobenzaldehyde
CAS: 587-04-2 · C7H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 587-04-2
- Molecular Formula
- C7H5ClO
- Molecular Mass
- 140.57 g/mol
Identifiers
CAS Registry Number
587-04-2
SMILES
O=Cc1cccc(Cl)c1
InChI Key
SRWILAKSARHZPR-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H
Names and Synonyms
- 3-Chlorobenzaldehyde Systematic Name
- Benzaldehyde, 3-chloro- Synonym
- Benzaldehyde, m-chloro- Synonym
- 3-Chlorobenzaldehyde Synonym
- m-Chlorobenzaldehyde Synonym
- m-Chlorobenzenecarboxaldehyde Synonym
- NSC 60107 Synonym
- 3-Chlorophenylcarboxaldehyde 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 | |
| Boiling Point | 213.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=SRWILAKSARHZPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17.5 °C | CAS Common Chemistry |
| Name | 3-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 | 36.83950000000001 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.
