Back to Search
4-Propylbenzoyl Chloride
CAS: 52710-27-7 | C10H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52710-27-7
Molecular Formula:
C10H11ClO
Molecular Mass:
182.65 g/mol
Names and Synonyms:
4-Propylbenzoyl Chloride
Benzoyl chloride, 4-propyl-
4-Propylbenzoyl chloride
p-Propylbenzoyl chloride
4-n-Propylbenzoyl chloride
Identifiers:
SMILES:
CCCc1ccc(C(=O)Cl)cc1
InChI:
InChI=1S/C10H11ClO/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3
Key Properties
Boiling Point
135-136 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
197-198 °C
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 | 182.65 g/mol | CAS Common Chemistry |
| 182.64999999999998 g/mol | RDKit | |
| 182.049842652 g/mol | RDKit | |
| Boiling Point | 135-136 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NZYPCJXREKMMCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C | CAS Common Chemistry |
| Name | 4-Propylbenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.0181000000000013 | RDKit |
| Molar Refractivity | 50.62050000000003 | RDKit |
