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Benzenepropanoyl Chloride
CAS: 645-45-4 | C9H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-45-4
Molecular Formula:
C9H9ClO
Molecular Mass:
168.62 g/mol
Names and Synonyms:
Benzenepropanoyl Chloride
Benzenepropanoyl chloride
Hydrocinnamoyl chloride
β-Phenylpropionyl chloride
3-Phenylpropionyl chloride
β-Phenylpropanoyl chloride
3-Phenylpropanoyl chloride
Dihydrocinnamoyl chloride
Hydrocinnamyl chloride
3-Phenylpropionic acid chloride
NSC 2854
3-Phenylpropanoic acid chloride
3-Phenylpropionoyl chloride
Identifiers:
SMILES:
O=C(Cl)CCc1ccccc1
InChI:
InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
Key Properties
Boiling Point
112 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
102-104 °C @ Solvent: Ligroine, Dichloromethane
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 | 168.62 g/mol | CAS Common Chemistry |
| 168.62300000000002 g/mol | RDKit | |
| 168.034192588 g/mol | RDKit | |
| Boiling Point | 112 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 45.623000000000026 | RDKit |
