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2-(Chloromethyl)Benzimidazole
CAS: 4857-04-9 | C8H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4857-04-9
Molecular Formula:
C8H7ClN2
Molecular Mass:
166.61 g/mol
Names and Synonyms:
2-(Chloromethyl)Benzimidazole
1H-Benzimidazole, 2-(chloromethyl)-
Benzimidazole, 2-(chloromethyl)-
2-(Chloromethyl)-1H-benzimidazole
2-(Chloromethyl)benzimidazole
NSC 103708
NSC 15436
2-(Chloromethyl)-1H-benzo[d]imidazole
2-(Chloromethyl)-1H-1,3-benzodiazole
Identifiers:
SMILES:
ClCc1nc2ccccc2[nH]1
InChI:
InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)
Key Properties
Melting Point
160-161 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.61 g/mol | CAS Common Chemistry |
| 166.611 g/mol | RDKit | |
| 166.029775904 g/mol | RDKit | |
| Canonical SMILES | ClCC1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SPMLMLQATWNZEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | 2-(Chloromethyl)benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.3017 | RDKit |
| Molar Refractivity | 45.650700000000015 | RDKit |
