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Molecule
4-Bromo-2,2-Diphenylbutyronitrile
CAS: 39186-58-8 · C16H14BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39186-58-8
- Molecular Formula
- C16H14BrN
- Molecular Mass
- 300.20 g/mol
Identifiers
CAS Registry Number
39186-58-8
SMILES
N#CC(CCBr)(c1ccccc1)c1ccccc1
InChI Key
IGYSFJHVFHNOEI-UHFFFAOYSA-N
InChI
InChI=1S/C16H14BrN/c17-12-11-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-12H2
Names and Synonyms
- 4-Bromo-2,2-Diphenylbutyronitrile Synonym
- Benzeneacetonitrile, α-(2-bromoethyl)-α-phenyl- Synonym
- Butyronitrile, 4-bromo-2,2-diphenyl- Synonym
- α-(2-Bromoethyl)-α-phenylbenzeneacetonitrile Synonym
- 3-Cyano-3,3-diphenylpropyl bromide Synonym
- 4-Bromo-2,2-diphenylbutyronitrile Synonym
- 2,2-Diphenyl-4-bromobutyronitrile Synonym
- NSC 80688 Synonym
- 1-Bromo-3,3-diphenyl-3-cyanopropane Synonym
- 4-Bromo-2,2-diphenylbutanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.20 g/mol | CAS Common Chemistry |
| 300.199 g/mol | RDKit | |
| Canonical SMILES | N#CC(C=1C=CC=CC1)(C=2C=CC=CC2)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C16H14BrN/c17-12-11-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IGYSFJHVFHNOEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-67 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 4-Bromo-2,2-diphenylbutyronitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.281280000000002 | RDKit |
| 4.2813 | RDKit | |
| Molar Refractivity | 77.68800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 299.030961548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| 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 = 300.20 g/mol. Edit any field — others recompute live.
