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4-Pentylbenzoyl Chloride
CAS: 49763-65-7 | C12H15ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49763-65-7
Molecular Formula:
C12H15ClO
Molecular Mass:
210.70 g/mol
Names and Synonyms:
4-Pentylbenzoyl Chloride
Benzoyl chloride, 4-pentyl-
4-Pentylbenzoyl chloride
p-Pentylbenzoyl chloride
p-(n-Amyl)benzoyl chloride
4-n-Pentylbenzoyl chloride
Identifiers:
SMILES:
CCCCCc1ccc(C(=O)Cl)cc1
InChI:
InChI=1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3
Key Properties
Boiling Point
136 °C @ Press: 3.2 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 | 210.70 g/mol | CAS Common Chemistry |
| 210.70399999999998 g/mol | RDKit | |
| 210.08114278 g/mol | RDKit | |
| Boiling Point | 136 °C @ Press: 3.2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 59.85450000000004 | RDKit |
