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Molecule
Cinnamoyl Chloride
CAS: 102-92-1 · C9H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-92-1
- Molecular Formula
- C9H7ClO
- Molecular Mass
- 166.61 g/mol
Identifiers
CAS Registry Number
102-92-1
SMILES
O=C(Cl)C=Cc1ccccc1
InChI Key
WOGITNXCNOTRLK-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H
Names and Synonyms
- Cinnamoyl Chloride Common Name
- 2-Propenoyl chloride, 3-phenyl- Synonym
- Cinnamoyl chloride Synonym
- 3-Phenyl-2-propenoyl chloride Synonym
- β-Phenylacryloyl chloride Synonym
- Cinnamic acid chloride Synonym
- Cinnamic chloride Synonym
- Benzylideneacetyl chloride Synonym
- 3-Phenylpropenoyl chloride Synonym
- NSC 4683 Synonym
- 3-Phenylacryloyl chloride Synonym
- 3-Phenylacryloyl choride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.61 g/mol | CAS Common Chemistry |
| 166.607 g/mol | RDKit | |
| 166.604 g/mol | chempirical lib | |
| 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 |
| 2.4652 | RDKit | |
| Molar Refractivity | 46.33600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 166.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7ClO.
