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Molecule
1-(2,4-Dichlorophenyl)-1-Butanone
CAS: 66353-47-7 · C10H10Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66353-47-7
- Molecular Formula
- C10H10Cl2O
- Molecular Mass
- 217.09 g/mol
Identifiers
CAS Registry Number
66353-47-7
SMILES
CCCC(=O)c1ccc(Cl)cc1Cl
InChI Key
FXCJYMLJTUZGDU-UHFFFAOYSA-N
InChI
InChI=1S/C10H10Cl2O/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h4-6H,2-3H2,1H3
Names and Synonyms
- 1-(2,4-Dichlorophenyl)-1-Butanone Synonym
- 1-Butanone, 1-(2,4-dichlorophenyl)- Synonym
- 1-(2,4-Dichlorophenyl)-1-butanone Synonym
- 2,4-Dichlorophenyl propyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.09 g/mol | CAS Common Chemistry |
| 217.09499999999997 g/mol | RDKit | |
| 217.095 g/mol | RDKit | |
| 217.089 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1Cl)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10Cl2O/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h4-6H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXCJYMLJTUZGDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,4-Dichlorophenyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.976200000000002 | RDKit |
| 3.9762 | RDKit | |
| Molar Refractivity | 55.70050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 216.0108703 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 217.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10Cl2O.
