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Molecule
4-Cyanobenzyl Bromide
CAS: 17201-43-3 · C8H6BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17201-43-3
- Molecular Formula
- C8H6BrN
- Molecular Mass
- 196.05 g/mol
Identifiers
CAS Registry Number
17201-43-3
SMILES
N#Cc1ccc(CBr)cc1
InChI Key
UMLFTCYAQPPZER-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
Names and Synonyms
- 4-Cyanobenzyl Bromide Synonym
- Benzonitrile, 4-(bromomethyl)- Synonym
- p-Tolunitrile, α-bromo- Synonym
- 4-(Bromomethyl)benzonitrile Synonym
- p-Cyanobenzyl bromide Synonym
- p-(Bromomethyl)benzonitrile Synonym
- 4-Cyanobenzyl bromide Synonym
- α-Bromo-p-tolunitrile Synonym
- (p-Cyanophenyl)bromomethane Synonym
- α-Bromo-p-tolylnitrile Synonym
- α-Bromo-p-toluenecarbonitrile Synonym
- (4-Cyanophenyl)methyl bromide Synonym
- NSC 95792 Synonym
- 1-Bromomethyl-4-cyanobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.05 g/mol | CAS Common Chemistry |
| 196.047 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UMLFTCYAQPPZER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | 4-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 | 135-137 °C @ 0.6 Torr | CAS Common Chemistry |
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.
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.
