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Molecule
1,1-Diphenyl-2-Propyn-1-Ol
CAS: 3923-52-2 · C15H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3923-52-2
- Molecular Formula
- C15H12O
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
3923-52-2
SMILES
C#CC(O)(c1ccccc1)c1ccccc1
InChI Key
SMCLTAARQYTXLW-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O/c1-2-15(16,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h1,3-12,16H
Names and Synonyms
- 1,1-Diphenyl-2-Propyn-1-Ol Synonym
- Benzenemethanol, α-ethynyl-α-phenyl- Synonym
- 2-Propyn-1-ol, 1,1-diphenyl- Synonym
- α-Ethynyl-α-phenylbenzenemethanol Synonym
- 1,1-Diphenylpropargyl alcohol Synonym
- 1,1-Diphenyl-2-propyn-1-ol Synonym
- 3,3-Diphenyl-3-hydroxy-1-propyne Synonym
- Ethynyldiphenylmethanol Synonym
- 1,1-Diphenylpropyn-1-ol Synonym
- NSC 113228 Synonym
- 1,1-Diphenyl-1-hydroxy-2-propyne Synonym
- 3,3-Diphenyl-propyn-1-ol Synonym
- 1,1-Diphenyl-2-propyne-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O/c1-2-15(16,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h1,3-12,16H | CAS Common Chemistry |
| InChI Key | InChIKey=SMCLTAARQYTXLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.5 °C | CAS Common Chemistry |
| Name | 1,1-Diphenyl-2-propyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.5557000000000007 | RDKit |
| 2.5557 | RDKit | |
| 2.57 | chempirical lib | |
| Molar Refractivity | 64.71580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 208.088815004 g/mol | RDKit |
| Boiling Point | 177-178 °C @ 16-18 Torr | CAS Common Chemistry |
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 = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O.
