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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
Names and Synonyms:
5-(Bromomethyl)-Α1,Α1,Α3,Α3-Tetramethyl-1,3-Benzenediacetonitrile
2-[3-(Bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
1,3-Benzenediacetonitrile, 5-(bromomethyl)-α1,α1,α3,α3-tetramethyl-
1,3-Benzenediacetonitrile, 5-(bromomethyl)-α,α,α′,α′-tetramethyl-
5-(Bromomethyl)-α1,α1,α3,α3-tetramethyl-1,3-benzenediacetonitrile
3,5-Bis(2-cyanoprop-2-yl)benzyl bromide
3,5-Bis(1-cyano-1-methylethyl)benzyl bromide
2,2′-(5-(Bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile)
Identifiers:
SMILES:
CC(C)(C#N)c1cc(CBr)cc(C(C)(C)C#N)c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.22 g/mol | CAS Common Chemistry |
| 305.219 g/mol | RDKit | |
| 304.05751064400005 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 |
| Molar Refractivity | 76.35100000000004 | RDKit |
