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4-Butoxybenzoyl Chloride
CAS: 33863-86-4 | C11H13ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33863-86-4
Molecular Formula:
C11H13ClO2
Molecular Mass:
212.68 g/mol
Names and Synonyms:
4-Butoxybenzoyl Chloride
Benzoyl chloride, 4-butoxy-
Benzoyl chloride, p-butoxy-
4-Butoxybenzoyl chloride
p-Butoxybenzoyl chloride
p-Butyloxybenzoyl chloride
4-n-Butoxybenzoyl chloride
p-n-Butoxybenzoic acid chloride
p-Butoxybenzoic acid chloride
4-n-Butyloxybenzoyl chloride
4-Butyloxybenzoic acid chloride
Identifiers:
SMILES:
CCCCOc1ccc(C(=O)Cl)cc1
InChI:
InChI=1S/C11H13ClO2/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3
Key Properties
Boiling Point
160 °C @ Press: 13 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 | 212.68 g/mol | CAS Common Chemistry |
| 212.676 g/mol | RDKit | |
| 212.060407336 g/mol | RDKit | |
| Boiling Point | 160 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13ClO2/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMGCTFHTBKBITO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Butoxybenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.244500000000002 | RDKit |
| Molar Refractivity | 57.02850000000004 | RDKit |
