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Molecule
3-Cyanobenzyl Bromide
CAS: 28188-41-2 · C8H6BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28188-41-2
- Molecular Formula
- C8H6BrN
- Molecular Mass
- 196.05 g/mol
Identifiers
CAS Registry Number
28188-41-2
SMILES
N#Cc1cccc(CBr)c1
InChI Key
CVKOOKPNCVYHNY-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
Names and Synonyms
- 3-Cyanobenzyl Bromide Systematic Name
- Benzonitrile, 3-(bromomethyl)- Synonym
- m-Tolunitrile, α-bromo- Synonym
- 3-(Bromomethyl)benzonitrile Synonym
- m-Cyanobenzyl bromide Synonym
- 3-Cyanobenzyl bromide Synonym
- m-(Bromomethyl)benzonitrile Synonym
- α-Bromo-m-tolunitrile Synonym
- m-Cyano-α-bromotoluene Synonym
- NSC 108298 Synonym
- 1-Bromomethyl-3-cyanobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.05 g/mol | CAS Common Chemistry |
| 196.04699999999997 g/mol | RDKit | |
| 196.047 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CVKOOKPNCVYHNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 3-Cyanobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.4531800000000006 | RDKit |
| 2.4532 | RDKit | |
| Molar Refractivity | 43.78800000000002 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 |
| Boiling Point | 130 °C @ 4 Torr | CAS Common Chemistry |
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 |
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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 = 196.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrN.
