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Cinnamoyl Chloride
CAS: 102-92-1 | C9H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-92-1
Molecular Formula:
C9H7ClO
Molecular Mass:
166.61 g/mol
Names and Synonyms:
Cinnamoyl Chloride
2-Propenoyl chloride, 3-phenyl-
Cinnamoyl chloride
3-Phenyl-2-propenoyl chloride
β-Phenylacryloyl chloride
Cinnamic acid chloride
Cinnamic chloride
Benzylideneacetyl chloride
3-Phenylpropenoyl chloride
NSC 4683
3-Phenylacryloyl chloride
3-Phenylacryloyl choride
Identifiers:
SMILES:
O=C(Cl)C=Cc1ccccc1
InChI:
InChI=1S/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H
Key Properties
Boiling Point
257 °C
CAS Common Chemistry
Melting Point
36 °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 |
| 166.607 g/mol | RDKit | |
| 166.018542524 g/mol | RDKit | |
| Boiling Point | 257 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=WOGITNXCNOTRLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | Cinnamoyl chloride | 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 | 2.4652000000000003 | RDKit |
| Molar Refractivity | 46.33600000000002 | RDKit |
