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Molecule
2-Phenylquinoline
CAS: 612-96-4 · C15H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 612-96-4
- Molecular Formula
- C15H11N
- Molecular Mass
- 205.26 g/mol
Identifiers
CAS Registry Number
612-96-4
SMILES
c1ccc(-c2ccc3ccccc3n2)cc1
InChI Key
FSEXLNMNADBYJU-UHFFFAOYSA-N
InChI
InChI=1S/C15H11N/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H
Names and Synonyms
- 2-Phenylquinoline Systematic Name
- Quinoline, 2-phenyl- Synonym
- 2-Phenylquinoline Synonym
- α-Phenylquinoline Synonym
- NSC 118137 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.26 g/mol | CAS Common Chemistry |
| Boiling Point | 363 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2C=CC1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11N/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H | CAS Common Chemistry |
| InChI Key | InChIKey=FSEXLNMNADBYJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 2-Phenylquinoline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.9018000000000024 | RDKit |
| 3.9018 | RDKit | |
| Molar Refractivity | 67.17900000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 205.26 g/mol. Edit any field — others recompute live.
