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Molecule
1H-Imidazole, 2-(Chloromethyl)-1-(Phenylmethyl)-, Hydrochloride (1:1)
CAS: 19276-03-0 · C11H12Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19276-03-0
- Molecular Formula
- C11H12Cl2N2
- Molecular Mass
- 243.14 g/mol
Identifiers
CAS Registry Number
19276-03-0
SMILES
Cl.ClCc1nccn1Cc1ccccc1
InChI Key
IOOCHXMDSFPOGL-UHFFFAOYSA-N
InChI
InChI=1S/C11H11ClN2.ClH/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10;/h1-7H,8-9H2;1H
Names and Synonyms
- 1H-Imidazole, 2-(Chloromethyl)-1-(Phenylmethyl)-, Hydrochloride (1:1) Systematic Name
- 1H-Imidazole, 2-(chloromethyl)-1-(phenylmethyl)-, hydrochloride (1:1) Synonym
- Imidazole, 1-benzyl-2-(chloromethyl)-, monohydrochloride Synonym
- 1H-Imidazole, 2-(chloromethyl)-1-(phenylmethyl)-, monohydrochloride Synonym
- 1-Benzyl-2-(chloromethyl)imidazole hydrochloride Synonym
- 1-Benzyl-2-(chloromethyl)-1H-imidazole hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.14 g/mol | CAS Common Chemistry |
| 243.13700000000003 g/mol | RDKit | |
| 243.137 g/mol | RDKit | |
| 243.131 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCC1=NC=CN1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11ClN2.ClH/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10;/h1-7H,8-9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IOOCHXMDSFPOGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1H-Imidazole, 2-(chloromethyl)-1-(phenylmethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 3.0920000000000014 | RDKit |
| 3.092 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 64.57600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 242.03775374399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
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 = 243.14 g/mol. Edit any field — others recompute live.
