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Molecule
3-(Chloromethyl)Benzonitrile
CAS: 64407-07-4 · C8H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64407-07-4
- Molecular Formula
- C8H6ClN
- Molecular Mass
- 151.60 g/mol
Identifiers
CAS Registry Number
64407-07-4
SMILES
N#Cc1cccc(CCl)c1
InChI Key
WRXVOTDGLNPNND-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
Names and Synonyms
- 3-(Chloromethyl)Benzonitrile Synonym
- Benzonitrile, 3-(chloromethyl)- Synonym
- 3-(Chloromethyl)benzonitrile Synonym
- m-Cyanobenzyl chloride Synonym
- m-(Chloromethyl)benzonitrile Synonym
- 3-Cyanobenzyl chloride Synonym
- m-Nitrilebenzyl chloride 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=CC(=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WRXVOTDGLNPNND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-68.5 °C | CAS Common Chemistry |
| Name | 3-(Chloromethyl)benzonitrile | 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
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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.
