Back to Search
4-Hexylbenzoyl Chloride
CAS: 50606-95-6 | C13H17ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50606-95-6
Molecular Formula:
C13H17ClO
Molecular Mass:
224.73 g/mol
Names and Synonyms:
4-Hexylbenzoyl Chloride
Benzoyl chloride, 4-hexyl-
4-Hexylbenzoyl chloride
p-Hexylbenzoyl chloride
p-(n-Hexyl)benzoyl chloride
Identifiers:
SMILES:
CCCCCCc1ccc(C(=O)Cl)cc1
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
Key Properties
Boiling Point
143 °C @ Press: 1.3 Torr
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 | 224.73 g/mol | CAS Common Chemistry |
| 224.731 g/mol | RDKit | |
| 224.096792844 g/mol | RDKit | |
| Boiling Point | 143 °C @ Press: 1.3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 64.47150000000003 | RDKit |
