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Molecule
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
Identifiers
CAS Registry Number
52710-27-7
SMILES
CCCc1ccc(C(=O)Cl)cc1
InChI Key
NZYPCJXREKMMCJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3
Names and Synonyms
- 4-Propylbenzoyl Chloride Synonym
- Benzoyl chloride, 4-propyl- Synonym
- 4-Propylbenzoyl chloride Synonym
- p-Propylbenzoyl chloride Synonym
- 4-n-Propylbenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.65 g/mol | CAS Common Chemistry |
| 182.64999999999998 g/mol | RDKit | |
| 182.647 g/mol | chempirical lib | |
| 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 |
| 3.0181 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 50.62050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 182.049842652 g/mol | RDKit |
| Boiling Point | 135-136 °C @ 20 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 = 182.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClO.
