Back to Search
Molecule
4-Chloro-Α-(1-Methylethyl)Benzeneacetonitrile
CAS: 2012-81-9 · C11H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2012-81-9
- Molecular Formula
- C11H12ClN
- Molecular Mass
- 193.68 g/mol
Identifiers
CAS Registry Number
2012-81-9
SMILES
CC(C)C(C#N)c1ccc(Cl)cc1
InChI Key
RBGSZIRWNWQDOK-UHFFFAOYSA-N
InChI
InChI=1S/C11H12ClN/c1-8(2)11(7-13)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3
Names and Synonyms
- 4-Chloro-Α-(1-Methylethyl)Benzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 4-chloro-α-(1-methylethyl)- Synonym
- Butyronitrile, 2-(p-chlorophenyl)-3-methyl- Synonym
- 4-Chloro-α-(1-methylethyl)benzeneacetonitrile Synonym
- 2-(p-Chlorophenyl)-3-methylbutyronitrile Synonym
- 4-Chloro-α-isopropylbenzyl cyanide Synonym
- 2-(4-Chlorophenyl)-3-methylbutyronitrile Synonym
- 3-Methyl-2-(4′-chlorophenyl)-butyronitrile Synonym
- 2-(4-Chlorophenyl)-3-methylbutanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.68 g/mol | CAS Common Chemistry |
| 193.677 g/mol | RDKit | |
| 193.674 g/mol | chempirical lib | |
| Canonical SMILES | N#CC(C1=CC=C(Cl)C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClN/c1-8(2)11(7-13)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RBGSZIRWNWQDOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-α-(1-methylethyl)benzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.6031800000000027 | RDKit |
| 3.6032 | RDKit | |
| Molar Refractivity | 54.644000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.065827064 g/mol | RDKit |
| Boiling Point | 109 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 193.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12ClN.
