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1-(4-Chlorophenyl)Cyclobutanecarbonitrile
CAS: 28049-61-8 | C11H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28049-61-8
Molecular Formula:
C11H10ClN
Molecular Mass:
191.66 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)Cyclobutanecarbonitrile
Cyclobutanecarbonitrile, 1-(4-chlorophenyl)-
Cyclobutanecarbonitrile, 1-(p-chlorophenyl)-
1-(4-Chlorophenyl)cyclobutanecarbonitrile
1-(p-Chlorophenyl)cyclobutanecarbonitrile
NSC 154613
1-(4-Chlorophenyl)cyclobutane-1-carbonitrile
1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile
Identifiers:
SMILES:
N#CC1(c2ccc(Cl)cc2)CCC1
InChI:
InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
Key Properties
Boiling Point
110-112 °C @ Press: 0.5 Torr
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 | 191.66 g/mol | CAS Common Chemistry |
| 191.66099999999997 g/mol | RDKit | |
| 191.050177 g/mol | RDKit | |
| Boiling Point | 110-112 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1(C2=CC=C(Cl)C=C2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XQONXPWVIZZJIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)cyclobutanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.285280000000002 | RDKit |
| Molar Refractivity | 52.59400000000002 | RDKit |
