Back to Search
Molecule
Phenylpropynal
CAS: 2579-22-8 · C9H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2579-22-8
- Molecular Formula
- C9H6O
- Molecular Mass
- 130.15 g/mol
Identifiers
CAS Registry Number
2579-22-8
SMILES
O=CC#Cc1ccccc1
InChI Key
IDASOVSVRKONFS-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H
Names and Synonyms
- Phenylpropynal Common Name
- 2-Propynal, 3-phenyl- Synonym
- Propiolaldehyde, phenyl- Synonym
- 3-Phenyl-2-propynal Synonym
- Benzenepropiolaldehyde Synonym
- Phenylpropargylaldehyde Synonym
- Phenylpropynal Synonym
- 3-Phenylpropynal Synonym
- Phenylpropiolaldehyde Synonym
- Phenylacetylenecarboxaldehyde Synonym
- Formylphenylacetylene Synonym
- 3-Phenyl-2-propyn-1-al Synonym
- NSC 47568 Synonym
- 3-Phenyl-2-propiolaldehyde Synonym
- 3-Phenylpropiolaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Phenylpropynal | CAS Common Chemistry |
| Molecular Mass | 130.15 g/mol | CAS Common Chemistry |
| 130.14599999999996 g/mol | RDKit | |
| 130.146 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0622 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC#CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H | CAS Common Chemistry |
| InChI Key | InChIKey=IDASOVSVRKONFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C (decomp) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.2369999999999999 | RDKit |
| 1.237 | RDKit | |
| 1.25 | chempirical lib | |
| Molar Refractivity | 39.384000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 130.041864812 g/mol | RDKit |
| Boiling Point | 114-117 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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
Convert
Quick conversion
MW = 130.15 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
