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Molecule
(2E)-3-(3-Chlorophenyl)-2-Propenal
CAS: 56578-37-1 · C9H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56578-37-1
- Molecular Formula
- C9H7ClO
- Molecular Mass
- 166.61 g/mol
Identifiers
CAS Registry Number
56578-37-1
SMILES
O=C/C=C/c1cccc(Cl)c1
InChI Key
GTQLBYROWRZDHS-DUXPYHPUSA-N
InChI
InChI=1S/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H/b4-2+
Names and Synonyms
- (2E)-3-(3-Chlorophenyl)-2-Propenal Synonym
- 2-Propenal, 3-(3-chlorophenyl)-, (2E)- Synonym
- 2-Propenal, 3-(3-chlorophenyl)-, (E)- Synonym
- (2E)-3-(3-Chlorophenyl)-2-propenal Synonym
- (E)-m-Chlorocinnamaldehyde Synonym
- E-3-Chlorocinnamaldehyde Synonym
- trans-m-Chlorocinnamaldehyde Synonym
- trans-3-Chlorocinnamaldehyde Synonym
- (E)-3-(3-Chlorophenyl)acrylaldehyde Synonym
- (E)-3-(3-Chlorophenyl)acrolein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.61 g/mol | CAS Common Chemistry |
| 166.60699999999997 g/mol | RDKit | |
| 166.607 g/mol | RDKit | |
| 166.604 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=CC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H/b4-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=GTQLBYROWRZDHS-DUXPYHPUSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | (2E)-3-(3-Chlorophenyl)-2-propenal | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5521000000000003 | RDKit |
| 2.5521 | RDKit | |
| Molar Refractivity | 46.55000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.018542524 g/mol | RDKit |
| Boiling Point | 106-120 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 166.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7ClO.
