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1-(4-Chlorophenyl)-1-Butanone
CAS: 4981-63-9 | C10H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4981-63-9
Molecular Formula:
C10H11ClO
Molecular Mass:
182.65 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)-1-Butanone
1-Butanone, 1-(4-chlorophenyl)-
Butyrophenone, 4′-chloro-
1-(4-Chlorophenyl)-1-butanone
p-Chlorobutyrophenone
4′-Chlorobutyrophenone
4-Chlorophenyl propyl ketone
p-Chlorophenyl propyl ketone
Propyl 4-chlorophenyl ketone
Identifiers:
SMILES:
CCCC(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
Key Properties
Boiling Point
136-138 °C @ Press: 22 Torr
CAS Common Chemistry
Melting Point
36 °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 | 182.65 g/mol | CAS Common Chemistry |
| 182.64999999999998 g/mol | RDKit | |
| 182.049842652 g/mol | RDKit | |
| Boiling Point | 136-138 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLCJPQYALLFIPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.3228000000000018 | RDKit |
| Molar Refractivity | 50.69050000000003 | RDKit |
