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Molecule
1-(4-Chlorophenyl)Cyclobutanecarbonitrile
CAS: 28049-61-8 · C11H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28049-61-8
- Molecular Formula
- C11H10ClN
- Molecular Mass
- 191.66 g/mol
Identifiers
CAS Registry Number
28049-61-8
SMILES
N#CC1(c2ccc(Cl)cc2)CCC1
InChI Key
XQONXPWVIZZJIL-UHFFFAOYSA-N
InChI
InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
Names and Synonyms
- 1-(4-Chlorophenyl)Cyclobutanecarbonitrile Systematic Name
- Cyclobutanecarbonitrile, 1-(4-chlorophenyl)- Synonym
- Cyclobutanecarbonitrile, 1-(p-chlorophenyl)- Synonym
- 1-(4-Chlorophenyl)cyclobutanecarbonitrile Synonym
- 1-(p-Chlorophenyl)cyclobutanecarbonitrile Synonym
- NSC 154613 Synonym
- 1-(4-Chlorophenyl)cyclobutane-1-carbonitrile Synonym
- 1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.66 g/mol | CAS Common Chemistry |
| 191.66099999999997 g/mol | RDKit | |
| 191.661 g/mol | RDKit | |
| 191.658 g/mol | chempirical lib | |
| 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 |
| 3.2853 | RDKit | |
| Molar Refractivity | 52.59400000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 191.050177 g/mol | RDKit |
| Boiling Point | 110-112 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 191.66 g/mol. Edit any field — others recompute live.
