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Molecule
4-Amino-2-Chloro-Α-(4-Chlorophenyl)-5-Methylbenzeneacetonitrile
CAS: 61437-85-2 · C15H12Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61437-85-2
- Molecular Formula
- C15H12Cl2N2
- Molecular Mass
- 291.18 g/mol
Identifiers
CAS Registry Number
61437-85-2
SMILES
Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1N
InChI Key
SCNVPMWFNDBBQS-UHFFFAOYSA-N
InChI
InChI=1S/C15H12Cl2N2/c1-9-6-12(14(17)7-15(9)19)13(8-18)10-2-4-11(16)5-3-10/h2-7,13H,19H2,1H3
Names and Synonyms
- 4-Amino-2-Chloro-Α-(4-Chlorophenyl)-5-Methylbenzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 4-amino-2-chloro-α-(4-chlorophenyl)-5-methyl- Synonym
- 4-Amino-2-chloro-α-(4-chlorophenyl)-5-methylbenzeneacetonitrile Synonym
- 2-(4-Amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.18 g/mol | CAS Common Chemistry |
| 291.18100000000004 g/mol | RDKit | |
| 291.181 g/mol | RDKit | |
| 291.175 g/mol | chempirical lib | |
| Canonical SMILES | N#CC(C1=CC=C(Cl)C=C1)C=2C=C(C(N)=CC2Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H12Cl2N2/c1-9-6-12(14(17)7-15(9)19)13(8-18)10-2-4-11(16)5-3-10/h2-7,13H,19H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SCNVPMWFNDBBQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2-chloro-α-(4-chlorophenyl)-5-methylbenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 4.539500000000002 | RDKit |
| 4.5395 | RDKit | |
| Molar Refractivity | 79.50940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 290.037753744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 291.18 g/mol. Edit any field — others recompute live.
