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Molecule
4-Butoxybenzoyl Chloride
CAS: 33863-86-4 · C11H13ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33863-86-4
- Molecular Formula
- C11H13ClO2
- Molecular Mass
- 212.68 g/mol
Identifiers
CAS Registry Number
33863-86-4
SMILES
CCCCOc1ccc(C(=O)Cl)cc1
InChI Key
KMGCTFHTBKBITO-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Butoxybenzoyl Chloride Synonym
- Benzoyl chloride, 4-butoxy- Synonym
- Benzoyl chloride, p-butoxy- Synonym
- 4-Butoxybenzoyl chloride Synonym
- p-Butoxybenzoyl chloride Synonym
- p-Butyloxybenzoyl chloride Synonym
- 4-n-Butoxybenzoyl chloride Synonym
- p-n-Butoxybenzoic acid chloride Synonym
- p-Butoxybenzoic acid chloride Synonym
- 4-n-Butyloxybenzoyl chloride Synonym
- 4-Butyloxybenzoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.68 g/mol | CAS Common Chemistry |
| 212.676 g/mol | RDKit | |
| 212.673 g/mol | chempirical lib | |
| 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 |
| 3.2445 | RDKit | |
| Molar Refractivity | 57.02850000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 212.060407336 g/mol | RDKit |
| Boiling Point | 160 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 212.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13ClO2.
