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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
Names and Synonyms:
1,1-Diphenyl-2-Propyn-1-Ol
Benzenemethanol, α-ethynyl-α-phenyl-
2-Propyn-1-ol, 1,1-diphenyl-
α-Ethynyl-α-phenylbenzenemethanol
1,1-Diphenylpropargyl alcohol
1,1-Diphenyl-2-propyn-1-ol
3,3-Diphenyl-3-hydroxy-1-propyne
Ethynyldiphenylmethanol
1,1-Diphenylpropyn-1-ol
NSC 113228
1,1-Diphenyl-1-hydroxy-2-propyne
3,3-Diphenyl-propyn-1-ol
1,1-Diphenyl-2-propyne-1-ol
Identifiers:
SMILES:
C#CC(O)(c1ccccc1)c1ccccc1
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
Key Properties
Boiling Point
177-178 °C @ Press: 16-18 Torr
CAS Common Chemistry
Melting Point
44.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.088815004 g/mol | RDKit | |
| Boiling Point | 177-178 °C @ Press: 16-18 Torr | 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 |
| Molar Refractivity | 64.71580000000003 | RDKit |
