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Molecule
2-Cyanobenzyl Bromide
CAS: 22115-41-9 · C8H6BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22115-41-9
- Molecular Formula
- C8H6BrN
- Molecular Mass
- 196.05 g/mol
Identifiers
CAS Registry Number
22115-41-9
SMILES
N#Cc1ccccc1CBr
InChI Key
QGXNHCXKWFNKCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
Names and Synonyms
- 2-Cyanobenzyl Bromide Systematic Name
- Benzonitrile, 2-(bromomethyl)- Synonym
- o-Tolunitrile, α-bromo- Synonym
- 2-(Bromomethyl)benzonitrile Synonym
- o-Cyanobenzyl bromide Synonym
- 2-Cyanobenzyl bromide Synonym
- α-Bromo-o-toluonitrile Synonym
- o-(Bromomethyl)benzonitrile Synonym
- α-Bromo-o-tolunitrile Synonym
- α-Bromo-2-cyanotoluene Synonym
- 1-(Bromomethyl)-2-cyanobenzene Synonym
- 2-Cyano-α-bromotoluene Synonym
- (2-Cyanophenyl)methyl bromide Synonym
- 2-Nitrilebenzyl bromide 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 | |
| Density | 1.71 g/cm³ | CAS Common Chemistry |
| 1.708 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N#CC=1C=CC=CC1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QGXNHCXKWFNKCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-71 °C | CAS Common Chemistry |
| Name | 2-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 | 43.78800000000001 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 | 140-150 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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; density = 1.710 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrN.
