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Molecule
4-Pentylbenzoyl Chloride
CAS: 49763-65-7 · C12H15ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49763-65-7
- Molecular Formula
- C12H15ClO
- Molecular Mass
- 210.70 g/mol
Identifiers
CAS Registry Number
49763-65-7
SMILES
CCCCCc1ccc(C(=O)Cl)cc1
InChI Key
FBBRKYLXMNQFQU-UHFFFAOYSA-N
InChI
InChI=1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3
Names and Synonyms
- 4-Pentylbenzoyl Chloride Systematic Name
- Benzoyl chloride, 4-pentyl- Synonym
- 4-Pentylbenzoyl chloride Synonym
- p-Pentylbenzoyl chloride Synonym
- p-(n-Amyl)benzoyl chloride Synonym
- 4-n-Pentylbenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.70 g/mol | CAS Common Chemistry |
| 210.70399999999998 g/mol | RDKit | |
| 210.704 g/mol | RDKit | |
| 210.701 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBBRKYLXMNQFQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pentylbenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.798300000000003 | RDKit |
| 3.7983 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 59.85450000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 210.08114278 g/mol | RDKit |
| Boiling Point | 136 °C @ 3.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 210.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15ClO.
