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4-Butylbenzoyl Chloride
CAS: 28788-62-7 | C11H13ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28788-62-7
Molecular Formula:
C11H13ClO
Molecular Mass:
196.68 g/mol
Names and Synonyms:
4-Butylbenzoyl Chloride
Benzoyl chloride, 4-butyl-
Benzoyl chloride, p-butyl-
4-Butylbenzoyl chloride
p-Butylbenzoyl chloride
4-n-Butylbenzoyl chloride
p-n-Butylbenzoyl chloride
Identifiers:
SMILES:
CCCCc1ccc(C(=O)Cl)cc1
InChI:
InChI=1S/C11H13ClO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3
Key Properties
Boiling Point
155-156 °C @ Press: 26 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 |
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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 | 196.68 g/mol | CAS Common Chemistry |
| 196.677 g/mol | RDKit | |
| 196.065492716 g/mol | RDKit | |
| Boiling Point | 155-156 °C @ Press: 26 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.23750000000003 | RDKit |
