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Molecule
4-Hexylbenzoyl Chloride
CAS: 50606-95-6 · C13H17ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50606-95-6
- Molecular Formula
- C13H17ClO
- Molecular Mass
- 224.73 g/mol
Identifiers
CAS Registry Number
50606-95-6
SMILES
CCCCCCc1ccc(C(=O)Cl)cc1
InChI Key
XRAHLPNMIIAEPP-UHFFFAOYSA-N
InChI
InChI=1S/C13H17ClO/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3
Names and Synonyms
- 4-Hexylbenzoyl Chloride Synonym
- Benzoyl chloride, 4-hexyl- Synonym
- 4-Hexylbenzoyl chloride Synonym
- p-Hexylbenzoyl chloride Synonym
- p-(n-Hexyl)benzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.73 g/mol | CAS Common Chemistry |
| 224.731 g/mol | RDKit | |
| 224.728 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H17ClO/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRAHLPNMIIAEPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hexylbenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.188400000000003 | RDKit |
| 4.1884 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 64.47150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 224.096792844 g/mol | RDKit |
| Boiling Point | 143 °C @ 1.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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 = 224.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17ClO.
