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Molecule
2-(Chloromethyl)Quinoline Hydrochloride
CAS: 3747-74-8 · C10H9Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3747-74-8
- Molecular Formula
- C10H9Cl2N
- Molecular Mass
- 214.10 g/mol
Identifiers
CAS Registry Number
3747-74-8
SMILES
Cl.ClCc1ccc2ccccc2n1
InChI Key
WDETYCRYUBGKCE-UHFFFAOYSA-N
InChI
InChI=1S/C10H8ClN.ClH/c11-7-9-6-5-8-3-1-2-4-10(8)12-9;/h1-6H,7H2;1H
Names and Synonyms
- 2-(Chloromethyl)Quinoline Hydrochloride Systematic Name
- Quinoline, 2-(chloromethyl)-, hydrochloride (1:1) Synonym
- Quinoline, 2-(chloromethyl)-, hydrochloride Synonym
- 2-(Chloromethyl)quinoline hydrochloride Synonym
- 2-(Chloromethyl)quinoline monohydrochloride Synonym
- 2-Chloromethylchinoline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.10 g/mol | CAS Common Chemistry |
| 214.09500000000003 g/mol | RDKit | |
| 214.095 g/mol | RDKit | |
| 214.089 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCC1=NC=2C=CC=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8ClN.ClH/c11-7-9-6-5-8-3-1-2-4-10(8)12-9;/h1-6H,7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WDETYCRYUBGKCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-192 °C | CAS Common Chemistry |
| Name | 2-(Chloromethyl)quinoline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.395400000000002 | RDKit |
| 3.3954 | RDKit | |
| Molar Refractivity | 58.54800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 213.011204648 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
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 = 214.10 g/mol. Edit any field — others recompute live.
