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Molecule
4-Cyanobenzyl Chloride
CAS: 874-86-2 · C8H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874-86-2
- Molecular Formula
- C8H6ClN
- Molecular Mass
- 151.60 g/mol
Identifiers
CAS Registry Number
874-86-2
SMILES
N#Cc1ccc(CCl)cc1
InChI Key
LOQLDQJTSMKBJU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
Names and Synonyms
- 4-Cyanobenzyl Chloride Systematic Name
- Benzonitrile, 4-(chloromethyl)- Synonym
- p-Tolunitrile, α-chloro- Synonym
- 4-(Chloromethyl)benzonitrile Synonym
- p-Cyanobenzyl chloride Synonym
- 4-Cyanobenzyl chloride Synonym
- 4-(Chloromethyl)benzeneacetonitrile Synonym
- α-Chloro-p-tolunitrile Synonym
- α-Chloro-p-toluonitrile Synonym
- p-(Chloromethyl)benzonitrile Synonym
- (4-Cyanophenyl)methyl chloride Synonym
- NSC 44855 Synonym
- NSC 6307 Synonym
- α-Chloro-p-cyanotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.60 g/mol | CAS Common Chemistry |
| 151.596 g/mol | RDKit | |
| 151.593 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LOQLDQJTSMKBJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | 4-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...
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 = 151.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClN.
