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Molecule
4-(Hexyloxy)Benzoyl Chloride
CAS: 39649-71-3 · C13H17ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39649-71-3
- Molecular Formula
- C13H17ClO2
- Molecular Mass
- 240.73 g/mol
Identifiers
CAS Registry Number
39649-71-3
SMILES
CCCCCCOc1ccc(C(=O)Cl)cc1
InChI Key
DQQOONVCLQZWOY-UHFFFAOYSA-N
InChI
InChI=1S/C13H17ClO2/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3
Names and Synonyms
- 4-(Hexyloxy)Benzoyl Chloride Synonym
- Benzoyl chloride, 4-(hexyloxy)- Synonym
- Benzoyl chloride, p-(hexyloxy)- Synonym
- 4-(Hexyloxy)benzoyl chloride Synonym
- p-n-Hexyloxybenzoyl chloride Synonym
- p-(Hexyloxy)benzoyl chloride Synonym
- 4-Hexyloxybenzoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.73 g/mol | CAS Common Chemistry |
| 240.727 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(OCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17ClO2/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQQOONVCLQZWOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Hexyloxy)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.024700000000003 | RDKit |
| 4.0247 | RDKit | |
| 3.69 | chempirical lib | |
| Molar Refractivity | 66.26250000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 240.091707464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 240.73 g/mol. Edit any field — others recompute live.
