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Molecule
2-Chlorobenzaldehyde
CAS: 89-98-5 · C7H5ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-98-5
- Molecular Formula
- C7H5ClO
- Molecular Mass
- 140.57 g/mol
Identifiers
CAS Registry Number
89-98-5
SMILES
O=Cc1ccccc1Cl
InChI Key
FPYUJUBAXZAQNL-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO/c8-7-4-2-1-3-6(7)5-9/h1-5H
Names and Synonyms
- 2-Chlorobenzaldehyde Synonym
- Benzaldehyde, 2-chloro- Synonym
- Benzaldehyde, o-chloro- Synonym
- 2-Chlorobenzaldehyde Synonym
- o-Chlorobenzaldehyde Synonym
- o-Chlorobenzenecarboxaldehyde Synonym
- 2-Chlorobenzoic aldehyde Synonym
- o-Chloroformylbenzene Synonym
- NSC 15347 Synonym
- 2-Chlorophenylcarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.57 g/mol | CAS Common Chemistry |
| 140.56899999999996 g/mol | RDKit | |
| 140.569 g/mol | RDKit | |
| 140.566 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2483 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chlorobenzaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO/c8-7-4-2-1-3-6(7)5-9/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=FPYUJUBAXZAQNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12.39 °C | CAS Common Chemistry |
| Name | 2-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 |
| Boiling Point | 211.9 °C @ 760 Torr | CAS Common Chemistry |
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; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO.
