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Molecule
2-Cyanobenzyl Chloride
CAS: 612-13-5 · C8H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 612-13-5
- Molecular Formula
- C8H6ClN
- Molecular Mass
- 151.60 g/mol
Identifiers
CAS Registry Number
612-13-5
SMILES
N#Cc1ccccc1CCl
InChI Key
ZSHNOXOGXHXLAV-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
Names and Synonyms
- 2-Cyanobenzyl Chloride Systematic Name
- Benzonitrile, 2-(chloromethyl)- Synonym
- o-Tolunitrile, α-chloro- Synonym
- α-Tolunitrile, α-chloro- Synonym
- 2-(Chloromethyl)benzonitrile Synonym
- o-Cyanobenzylchloride Synonym
- o-(Chloromethyl)benzonitrile Synonym
- α-Chloro-o-toluonitrile Synonym
- 2-Cyanobenzyl chloride Synonym
- NSC 102157 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.60 g/mol | CAS Common Chemistry |
| 151.59599999999998 g/mol | RDKit | |
| 151.596 g/mol | RDKit | |
| 151.593 g/mol | chempirical lib | |
| Boiling Point | 252 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=CC1CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSHNOXOGXHXLAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 2-Cyanobenzyl chloride | 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 | 2.2970800000000002 | RDKit |
| 2.2971 | RDKit | |
| Molar Refractivity | 40.71400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.018876872 g/mol | RDKit |
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 = 151.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClN.
