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Molecule
4-Chloro-1-(4-Chlorophenyl)-1-Butanone
CAS: 40877-09-6 · C10H10Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40877-09-6
- Molecular Formula
- C10H10Cl2O
- Molecular Mass
- 217.10 g/mol
Identifiers
CAS Registry Number
40877-09-6
SMILES
O=C(CCCCl)c1ccc(Cl)cc1
InChI Key
UKCHLVFIVJBCKE-UHFFFAOYSA-N
InChI
InChI=1S/C10H10Cl2O/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
Names and Synonyms
- 4-Chloro-1-(4-Chlorophenyl)-1-Butanone Systematic Name
- 1-Butanone, 4-chloro-1-(4-chlorophenyl)- Synonym
- Butyrophenone, 4,4′-dichloro- Synonym
- 4-Chloro-1-(4-chlorophenyl)-1-butanone Synonym
- 4,4′-Dichlorobutyrophenone Synonym
- 4-Chlorophenyl 3-chloropropyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.10 g/mol | CAS Common Chemistry |
| 217.09500000000003 g/mol | RDKit | |
| 217.095 g/mol | RDKit | |
| 217.089 g/mol | chempirical lib | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2575 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H10Cl2O/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UKCHLVFIVJBCKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28-31 °C | CAS Common Chemistry |
| Name | 4-Chloro-1-(4-chlorophenyl)-1-butanone | 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 | 3.5417000000000023 | RDKit |
| 3.5417 | RDKit | |
| 3.37 | chempirical lib | |
| Molar Refractivity | 55.73650000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 216.0108703 g/mol | RDKit |
| Boiling Point | 153-155 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 217.10 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10Cl2O.
