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5-Chlorobenzimidazole
CAS: 4887-82-5 | C7H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4887-82-5
Molecular Formula:
C7H5ClN2
Molecular Weight:
152.584 g/mol
Names and Synonyms:
5-Chlorobenzimidazole
1H-Benzimidazole, 6-chloro-
Benzimidazole, 5-chloro-
1H-Benzimidazole, 5-chloro-
Benzimidazole, 5(or 6)-chloro-
6-Chloro-1H-benzimidazole
5-Chlorobenzimidazole
5-Chloro-1H-benzimidazole
NSC 3059
Identifiers:
SMILES:
Clc1ccc2nc[nH]c2c1
InChI:
InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.58 g/mol | Legacy Database |
| cas-canonical-smile | ClC=1C=CC=2NC=NC2C1 | Legacy Database | |
| LogP | 2.2162999999999995 | RDKit | |
| cas-inchi | InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=NKLOLMQJDLMZRE-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 166-167 °C | Legacy Database | |
| cas-name | 5-Chlorobenzimidazole | Legacy Database | |
| Molecular | Molecular Weight | 152.584 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.01412584 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 28.68 Ų | RDKit |
| Molar | Molar Refractivity | 41.10370000000001 | RDKit |
