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Molecule
Benzenepropanoyl Chloride
CAS: 645-45-4 · C9H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 645-45-4
- Molecular Formula
- C9H9ClO
- Molecular Mass
- 168.62 g/mol
Identifiers
CAS Registry Number
645-45-4
SMILES
O=C(Cl)CCc1ccccc1
InChI Key
MFEILWXBDBCWKF-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- Benzenepropanoyl Chloride Synonym
- Benzenepropanoyl chloride Synonym
- Hydrocinnamoyl chloride Synonym
- β-Phenylpropionyl chloride Synonym
- 3-Phenylpropionyl chloride Synonym
- β-Phenylpropanoyl chloride Synonym
- 3-Phenylpropanoyl chloride Synonym
- Dihydrocinnamoyl chloride Synonym
- Hydrocinnamyl chloride Synonym
- 3-Phenylpropionic acid chloride Synonym
- NSC 2854 Synonym
- 3-Phenylpropanoic acid chloride Synonym
- 3-Phenylpropionoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.62300000000002 g/mol | RDKit | |
| 168.623 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MFEILWXBDBCWKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C @ Solvent: Ligroine, Dichloromethane | CAS Common Chemistry |
| Name | Benzenepropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3846000000000007 | RDKit |
| 2.3846 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 45.623000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 168.034192588 g/mol | RDKit |
| Boiling Point | 112 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 168.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO.
