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Molecule
Α-Phenyl-Α-(2-Phenylethynyl)Benzenemethanol
CAS: 1522-13-0 · C21H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1522-13-0
- Molecular Formula
- C21H16O
- Molecular Mass
- 284.36 g/mol
Identifiers
CAS Registry Number
1522-13-0
SMILES
OC(C#Cc1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
VWRQCJRTHKUVNF-UHFFFAOYSA-N
InChI
InChI=1S/C21H16O/c22-21(19-12-6-2-7-13-19,20-14-8-3-9-15-20)17-16-18-10-4-1-5-11-18/h1-15,22H
Names and Synonyms
- Α-Phenyl-Α-(2-Phenylethynyl)Benzenemethanol Synonym
- Benzenemethanol, α-phenyl-α-(2-phenylethynyl)- Synonym
- 2-Propyn-1-ol, 1,1,3-triphenyl- Synonym
- Benzenemethanol, α-phenyl-α-(phenylethynyl)- Synonym
- α-Phenyl-α-(2-phenylethynyl)benzenemethanol Synonym
- 1,1,3-Triphenylpropargyl alcohol Synonym
- 1,1,3-Triphenyl-2-propyn-1-ol Synonym
- 1,1,3-Triphenylpropyn-1-ol Synonym
- Diphenyl(phenylethynyl)methanol Synonym
- NSC 52241 Synonym
- 1,1,3-Triphenyl-2-propyne-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.36 g/mol | CAS Common Chemistry |
| 284.358 g/mol | RDKit | |
| Canonical SMILES | OC(C#CC=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H16O/c22-21(19-12-6-2-7-13-19,20-14-8-3-9-15-20)17-16-18-10-4-1-5-11-18/h1-15,22H | CAS Common Chemistry |
| InChI Key | InChIKey=VWRQCJRTHKUVNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | α-Phenyl-α-(2-phenylethynyl)benzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.9742000000000033 | RDKit |
| 3.9742 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 89.20280000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 284.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 284.36 g/mol. Edit any field — others recompute live.
