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4-Chloro-1-(4-Chlorophenyl)-1-Butanone
CAS: 40877-09-6 | C10H10Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40877-09-6
Molecular Formula:
C10H10Cl2O
Molecular Mass:
217.10 g/mol
Names and Synonyms:
4-Chloro-1-(4-Chlorophenyl)-1-Butanone
1-Butanone, 4-chloro-1-(4-chlorophenyl)-
Butyrophenone, 4,4′-dichloro-
4-Chloro-1-(4-chlorophenyl)-1-butanone
4,4′-Dichlorobutyrophenone
4-Chlorophenyl 3-chloropropyl ketone
Identifiers:
SMILES:
O=C(CCCCl)c1ccc(Cl)cc1
InChI:
InChI=1S/C10H10Cl2O/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
Key Properties
Boiling Point
153-155 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
28-31 °C
CAS Common Chemistry
Density
1.26 g/cm³
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 | 217.10 g/mol | CAS Common Chemistry |
| 217.09500000000003 g/mol | RDKit | |
| 216.0108703 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2575 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 153-155 °C @ Press: 2 Torr | 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 |
| Molar Refractivity | 55.73650000000003 | RDKit |
