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Cinnamyl Chloride
CAS: 2687-12-9 | C9H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2687-12-9
Molecular Formula:
C9H9Cl
Molecular Mass:
152.62 g/mol
Names and Synonyms:
Cinnamyl Chloride
Benzene, (3-chloro-1-propen-1-yl)-
Benzene, (3-chloropropenyl)-
Benzene, (3-chloro-1-propenyl)-
Benzene, (γ-chloropropenyl)-
(3-Chloro-1-propen-1-yl)benzene
Cinnamyl chloride
1-Propene, 3-chloro-1-phenyl-
1-Chloro-3-phenyl-2-propene
3-Chloro-1-phenylpropene
3-Phenyl-2-propenyl chloride
β-Chloromethylstyrene
3-Phenyl-2-propen-1-yl chloride
(3-Chloro-1-propenyl)benzene
3-Chloro-1-phenyl-1-propene
3-Phenylallyl chloride
NSC 5599
3-Chloroprop-1-en-1-ylbenzene
Identifiers:
SMILES:
ClCC=Cc1ccccc1
InChI:
InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
Key Properties
Boiling Point
121-122 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
35 °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 | 152.62 g/mol | CAS Common Chemistry |
| 152.624 g/mol | RDKit | |
| 152.039277968 g/mol | RDKit | |
| Boiling Point | 121-122 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IWTYTFSSTWXZFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | Cinnamyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.938600000000001 | RDKit |
| Molar Refractivity | 46.196000000000026 | RDKit |
