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Molecule
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
Identifiers
CAS Registry Number
2687-12-9
SMILES
ClCC=Cc1ccccc1
InChI Key
IWTYTFSSTWXZFU-UHFFFAOYSA-N
InChI
InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
Names and Synonyms
- Cinnamyl Chloride Common Name
- Benzene, (3-chloro-1-propen-1-yl)- Synonym
- Benzene, (3-chloropropenyl)- Synonym
- Benzene, (3-chloro-1-propenyl)- Synonym
- Benzene, (γ-chloropropenyl)- Synonym
- (3-Chloro-1-propen-1-yl)benzene Synonym
- Cinnamyl chloride Synonym
- 1-Propene, 3-chloro-1-phenyl- Synonym
- 1-Chloro-3-phenyl-2-propene Synonym
- 3-Chloro-1-phenylpropene Synonym
- 3-Phenyl-2-propenyl chloride Synonym
- β-Chloromethylstyrene Synonym
- 3-Phenyl-2-propen-1-yl chloride Synonym
- (3-Chloro-1-propenyl)benzene Synonym
- 3-Chloro-1-phenyl-1-propene Synonym
- 3-Phenylallyl chloride Synonym
- NSC 5599 Synonym
- 3-Chloroprop-1-en-1-ylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.62 g/mol | CAS Common Chemistry |
| 152.624 g/mol | RDKit | |
| 152.621 g/mol | chempirical lib | |
| 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 |
| 2.9386 | RDKit | |
| 2.65 | chempirical lib | |
| Molar Refractivity | 46.196000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 152.039277968 g/mol | RDKit |
| Boiling Point | 121-122 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 152.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9Cl.
