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1-(4-Chlorophenyl)-1-Pentanone
CAS: 25017-08-7 | C11H13ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25017-08-7
Molecular Formula:
C11H13ClO
Molecular Mass:
196.68 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)-1-Pentanone
1-Pentanone, 1-(4-chlorophenyl)-
Valerophenone, 4′-chloro-
1-(4-Chlorophenyl)-1-pentanone
p-Chlorovalerophenone
4′-Chlorovalerophenone
4-Chlorophenyl butyl ketone
NSC 76591
1-(4-Chlorophenyl)pentan-1-one
Identifiers:
SMILES:
CCCCC(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C11H13ClO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
Key Properties
Boiling Point
140 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
166-167 °C
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 | 196.68 g/mol | CAS Common Chemistry |
| 196.677 g/mol | RDKit | |
| 196.065492716 g/mol | RDKit | |
| Boiling Point | 140 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H13ClO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMUGWCSIQUJOFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-1-pentanone | 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 | 3.712900000000003 | RDKit |
| Molar Refractivity | 55.30750000000003 | RDKit |
