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Molecule
Α,Α-Diphenyl-4-Pyridinemethanol
CAS: 1620-30-0 · C18H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1620-30-0
- Molecular Formula
- C18H15NO
- Molecular Mass
- 261.32 g/mol
Identifiers
CAS Registry Number
1620-30-0
SMILES
OC(c1ccccc1)(c1ccccc1)c1ccncc1
InChI Key
MRHLFZXYRABVOZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H15NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-14,20H
Names and Synonyms
- Α,Α-Diphenyl-4-Pyridinemethanol Systematic Name
- 4-Pyridinemethanol, α,α-diphenyl- Synonym
- α,α-Diphenyl-4-pyridinemethanol Synonym
- Diphenyl-4-pyridylmethanol Synonym
- 4-Pyridyldiphenylcarbinol Synonym
- α-(4-Pyridyl)benzhydrol Synonym
- NSC 241092 Synonym
- NSC 525212 Synonym
- α-Pyridylbenzhydrol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.32 g/mol | CAS Common Chemistry |
| 261.324 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CN=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-14,20H | CAS Common Chemistry |
| InChI Key | InChIKey=MRHLFZXYRABVOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | α,α-Diphenyl-4-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 3.365800000000002 | RDKit |
| 3.3658 | RDKit | |
| Molar Refractivity | 79.22180000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 261.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 261.32 g/mol. Edit any field — others recompute live.
