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Molecule
2-(Chloromethyl)Benzimidazole
CAS: 4857-04-9 · C8H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4857-04-9
- Molecular Formula
- C8H7ClN2
- Molecular Mass
- 166.61 g/mol
Identifiers
CAS Registry Number
4857-04-9
SMILES
ClCc1nc2ccccc2[nH]1
InChI Key
SPMLMLQATWNZEE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)
Names and Synonyms
- 2-(Chloromethyl)Benzimidazole Synonym
- 1H-Benzimidazole, 2-(chloromethyl)- Synonym
- Benzimidazole, 2-(chloromethyl)- Synonym
- 2-(Chloromethyl)-1H-benzimidazole Synonym
- 2-(Chloromethyl)benzimidazole Synonym
- NSC 103708 Synonym
- NSC 15436 Synonym
- 2-(Chloromethyl)-1H-benzo[d]imidazole Synonym
- 2-(Chloromethyl)-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.61 g/mol | CAS Common Chemistry |
| 166.611 g/mol | RDKit | |
| 166.608 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 166.029775904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
0 ppm
| 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 = 166.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClN2.
