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Molecule
4-Heptylbenzoyl Chloride
CAS: 50606-96-7 · C14H19ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50606-96-7
- Molecular Formula
- C14H19ClO
- Molecular Mass
- 238.76 g/mol
Identifiers
CAS Registry Number
50606-96-7
SMILES
CCCCCCCc1ccc(C(=O)Cl)cc1
InChI Key
WHTFLTOKFXTJGV-UHFFFAOYSA-N
InChI
InChI=1S/C14H19ClO/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3
Names and Synonyms
- 4-Heptylbenzoyl Chloride Synonym
- Benzoyl chloride, 4-heptyl- Synonym
- 4-Heptylbenzoyl chloride Synonym
- p-Heptylbenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.76 g/mol | CAS Common Chemistry |
| 238.758 g/mol | RDKit | |
| 238.755 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H19ClO/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHTFLTOKFXTJGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Heptylbenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.578500000000004 | RDKit |
| 4.5785 | RDKit | |
| 4.37 | chempirical lib | |
| Molar Refractivity | 69.08850000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 238.112442908 g/mol | RDKit |
| Boiling Point | 160 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 238.76 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19ClO.
