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(2E)-3-(3-Chlorophenyl)-2-Propenal
CAS: 56578-37-1 | C9H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56578-37-1
Molecular Formula:
C9H7ClO
Molecular Mass:
166.61 g/mol
Names and Synonyms:
(2E)-3-(3-Chlorophenyl)-2-Propenal
2-Propenal, 3-(3-chlorophenyl)-, (2E)-
2-Propenal, 3-(3-chlorophenyl)-, (E)-
(2E)-3-(3-Chlorophenyl)-2-propenal
(E)-m-Chlorocinnamaldehyde
E-3-Chlorocinnamaldehyde
trans-m-Chlorocinnamaldehyde
trans-3-Chlorocinnamaldehyde
(E)-3-(3-Chlorophenyl)acrylaldehyde
(E)-3-(3-Chlorophenyl)acrolein
Identifiers:
SMILES:
O=C/C=C/c1cccc(Cl)c1
InChI:
InChI=1S/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H/b4-2+
Key Properties
Boiling Point
106-120 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
39 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.61 g/mol | CAS Common Chemistry |
| 166.60699999999997 g/mol | RDKit | |
| 166.018542524 g/mol | RDKit | |
| Boiling Point | 106-120 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 46.55000000000002 | RDKit |
