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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 Weight:
152.624 g/mol
Names and Synonyms:
Cinnamyl Chloride
3-Chloroprop-1-en-1-ylbenzene
NSC 5599
3-Phenylallyl chloride
3-Chloro-1-phenyl-1-propene
(3-Chloro-1-propenyl)benzene
3-Phenyl-2-propen-1-yl chloride
β-Chloromethylstyrene
3-Phenyl-2-propenyl chloride
3-Chloro-1-phenylpropene
1-Chloro-3-phenyl-2-propene
1-Propene, 3-chloro-1-phenyl-
Cinnamyl chloride
(3-Chloro-1-propen-1-yl)benzene
Benzene, (γ-chloropropenyl)-
Benzene, (3-chloro-1-propenyl)-
Benzene, (3-chloropropenyl)-
Benzene, (3-chloro-1-propen-1-yl)-
Identifiers:
SMILES:
ClCC=Cc1ccccc1
InChI:
InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.62 g/mol | Legacy Database |
| cas-boiling-point | 121-122 °C @ Press: 14 Torr | Legacy Database | |
| cas-canonical-smile | ClCC=CC=1C=CC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=IWTYTFSSTWXZFU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 35 °C | Legacy Database | |
| cas-name | Cinnamyl chloride | Legacy Database | |
| LogP | 2.938600000000001 | RDKit | |
| Molecular | Molecular Weight | 152.624 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.039277968 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 46.196000000000026 | RDKit |
