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Molecule
5-Bromo-2-Methylbenzonitrile
CAS: 156001-51-3 · C8H6BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156001-51-3
- Molecular Formula
- C8H6BrN
- Molecular Mass
- 196.05 g/mol
Identifiers
CAS Registry Number
156001-51-3
SMILES
Cc1ccc(Br)cc1C#N
InChI Key
WNVUTFDOGUGEIS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
Names and Synonyms
- 5-Bromo-2-Methylbenzonitrile Synonym
- Benzonitrile, 5-bromo-2-methyl- Synonym
- 5-Bromo-2-methylbenzonitrile Synonym
- 3-Bromo-6-methylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.05 g/mol | CAS Common Chemistry |
| 196.04700000000003 g/mol | RDKit | |
| 196.047 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Br)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNVUTFDOGUGEIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-methylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.629200000000001 | RDKit |
| 2.6292 | RDKit | |
| Molar Refractivity | 43.594000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 194.968361292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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
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MW = 196.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrN.
