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4-Chloro-1-(4-Methoxyphenyl)-1-Butanone
CAS: 40877-19-8 | C11H13ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40877-19-8
Molecular Formula:
C11H13ClO2
Molecular Mass:
212.68 g/mol
Names and Synonyms:
4-Chloro-1-(4-Methoxyphenyl)-1-Butanone
1-Butanone, 4-chloro-1-(4-methoxyphenyl)-
Butyrophenone, 4-chloro-4′-methoxy-
4-Chloro-1-(4-methoxyphenyl)-1-butanone
4-Chloro-4′-methoxybutyrophenone
3-Chloropropyl 4-methoxyphenyl ketone
4-Methoxyphenyl 3-chloropropyl ketone
NSC 73121
4′-Methoxy-4-chlorobutyrophenone
Identifiers:
SMILES:
COc1ccc(C(=O)CCCCl)cc1
InChI:
InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3
Key Properties
Boiling Point
175 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
28.5-30 °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 | 212.68 g/mol | CAS Common Chemistry |
| 212.676 g/mol | RDKit | |
| 212.060407336 g/mol | RDKit | |
| Boiling Point | 175 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NGBTWDPPZFGUAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.5-30 °C | CAS Common Chemistry |
| Name | 4-Chloro-1-(4-methoxyphenyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.8969000000000014 | RDKit |
| Molar Refractivity | 57.27850000000003 | RDKit |
