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Molecule
2-(Chloromethyl)-4-Methylquinazoline
CAS: 109113-72-6 · C10H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109113-72-6
- Molecular Formula
- C10H9ClN2
- Molecular Mass
- 192.65 g/mol
Identifiers
CAS Registry Number
109113-72-6
SMILES
Cc1nc(CCl)nc2ccccc12
InChI Key
UHCUBOJGMLASBY-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClN2/c1-7-8-4-2-3-5-9(8)13-10(6-11)12-7/h2-5H,6H2,1H3
Names and Synonyms
- 2-(Chloromethyl)-4-Methylquinazoline Synonym
- Quinazoline, 2-(chloromethyl)-4-methyl- Synonym
- 2-(Chloromethyl)-4-methylquinazoline Synonym
- NSC 48971 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.65 g/mol | CAS Common Chemistry |
| 192.64900000000003 g/mol | RDKit | |
| 192.649 g/mol | RDKit | |
| 192.646 g/mol | chempirical lib | |
| Canonical SMILES | ClCC=1N=C2C=CC=CC2=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClN2/c1-7-8-4-2-3-5-9(8)13-10(6-11)12-7/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UHCUBOJGMLASBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-4-methylquinazoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.6770200000000006 | RDKit |
| 2.677 | RDKit | |
| Molar Refractivity | 53.83200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 192.045425968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 192.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9ClN2.
