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Molecule
4-Butylbenzoyl Chloride
CAS: 28788-62-7 · C11H13ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28788-62-7
- Molecular Formula
- C11H13ClO
- Molecular Mass
- 196.68 g/mol
Identifiers
CAS Registry Number
28788-62-7
SMILES
CCCCc1ccc(C(=O)Cl)cc1
InChI Key
OUOWCSJYDCPVDM-UHFFFAOYSA-N
InChI
InChI=1S/C11H13ClO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3
Names and Synonyms
- 4-Butylbenzoyl Chloride Systematic Name
- Benzoyl chloride, 4-butyl- Synonym
- Benzoyl chloride, p-butyl- Synonym
- 4-Butylbenzoyl chloride Synonym
- p-Butylbenzoyl chloride Synonym
- 4-n-Butylbenzoyl chloride Synonym
- p-n-Butylbenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.68 g/mol | CAS Common Chemistry |
| 196.677 g/mol | RDKit | |
| 196.674 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H13ClO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUOWCSJYDCPVDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Butylbenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.4082000000000026 | RDKit |
| 3.4082 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 55.23750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 196.065492716 g/mol | RDKit |
| Boiling Point | 155-156 °C @ 26 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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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 = 196.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13ClO.
