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Molecule
4-Chloro-1-(4-Methoxyphenyl)-1-Butanone
CAS: 40877-19-8 · C11H13ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40877-19-8
- Molecular Formula
- C11H13ClO2
- Molecular Mass
- 212.68 g/mol
Identifiers
CAS Registry Number
40877-19-8
SMILES
COc1ccc(C(=O)CCCCl)cc1
InChI Key
NGBTWDPPZFGUAY-UHFFFAOYSA-N
InChI
InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3
Names and Synonyms
- 4-Chloro-1-(4-Methoxyphenyl)-1-Butanone Systematic Name
- 1-Butanone, 4-chloro-1-(4-methoxyphenyl)- Synonym
- Butyrophenone, 4-chloro-4′-methoxy- Synonym
- 4-Chloro-1-(4-methoxyphenyl)-1-butanone Synonym
- 4-Chloro-4′-methoxybutyrophenone Synonym
- 3-Chloropropyl 4-methoxyphenyl ketone Synonym
- 4-Methoxyphenyl 3-chloropropyl ketone Synonym
- NSC 73121 Synonym
- 4′-Methoxy-4-chlorobutyrophenone 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(C1=CC=C(OC)C=C1)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NGBTWDPPZFGUAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.5-30 °C | CAS Common Chemistry |
| Name | 4-Chloro-1-(4-methoxyphenyl)-1-butanone | 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 | 2.8969000000000014 | RDKit |
| 2.8969 | RDKit | |
| 2.91 | chempirical lib | |
| Molar Refractivity | 57.27850000000003 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 | 175 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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.
