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Molecule
4-Chloro-2-Phenylquinazoline
CAS: 6484-25-9 · C14H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6484-25-9
- Molecular Formula
- C14H9ClN2
- Molecular Mass
- 240.69 g/mol
Identifiers
CAS Registry Number
6484-25-9
SMILES
Clc1nc(-c2ccccc2)nc2ccccc12
InChI Key
OBHKONRNYCDRKM-UHFFFAOYSA-N
InChI
InChI=1S/C14H9ClN2/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H
Names and Synonyms
- 4-Chloro-2-Phenylquinazoline Synonym
- Quinazoline, 4-chloro-2-phenyl- Synonym
- 4-Chloro-2-phenylquinazoline Synonym
- 2-Phenyl-4-chloroquinazoline Synonym
- NSC 400965 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.69 g/mol | CAS Common Chemistry |
| 240.693 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N=C2C=CC=CC12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9ClN2/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=OBHKONRNYCDRKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-124.5 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-phenylquinazoline | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 3.9502000000000015 | RDKit |
| 3.9502 | RDKit | |
| Molar Refractivity | 69.98400000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.045425968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 240.69 g/mol. Edit any field — others recompute live.
