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Molecule
5-(Bromomethyl)-Α1,Α1,Α3,Α3-Tetramethyl-1,3-Benzenediacetonitrile
CAS: 120511-84-4 · C15H17BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120511-84-4
- Molecular Formula
- C15H17BrN2
- Molecular Mass
- 305.22 g/mol
Identifiers
CAS Registry Number
120511-84-4
SMILES
CC(C)(C#N)c1cc(CBr)cc(C(C)(C)C#N)c1
InChI Key
IHXHGCDOJLOZML-UHFFFAOYSA-N
InChI
InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
Names and Synonyms
- 5-(Bromomethyl)-Α1,Α1,Α3,Α3-Tetramethyl-1,3-Benzenediacetonitrile Synonym
- 2-[3-(Bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile Synonym
- 1,3-Benzenediacetonitrile, 5-(bromomethyl)-α1,α1,α3,α3-tetramethyl- Synonym
- 1,3-Benzenediacetonitrile, 5-(bromomethyl)-α,α,α′,α′-tetramethyl- Synonym
- 5-(Bromomethyl)-α1,α1,α3,α3-tetramethyl-1,3-benzenediacetonitrile Synonym
- 3,5-Bis(2-cyanoprop-2-yl)benzyl bromide Synonym
- 3,5-Bis(1-cyano-1-methylethyl)benzyl bromide Synonym
- 2,2′-(5-(Bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.22 g/mol | CAS Common Chemistry |
| 305.219 g/mol | RDKit | |
| Canonical SMILES | N#CC(C1=CC(=CC(=C1)C(C#N)(C)C)CBr)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHXHGCDOJLOZML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Bromomethyl)-α1,α1,α3,α3-tetramethyl-1,3-benzenediacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 4.183860000000004 | RDKit |
| 4.1839 | RDKit | |
| Molar Refractivity | 76.35100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 304.05751064400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 305.22 g/mol. Edit any field — others recompute live.
