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Phenylpropiolic Acid
CAS: 637-44-5 | C9H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
637-44-5
Molecular Formula:
C9H6O2
Molecular Weight:
146.14499999999998 g/mol
Names and Synonyms:
Phenylpropiolic Acid
4-Phenylpropynoic acid
Benzenepropynoic acid
Phenylpropargylic acid
Phenyl-2-propynoic acid
NSC 13669
3-Phenylpropargylic acid
β-Phenylpropargylic acid
Phenylacetylenecarboxylic acid
Phenylpropynoic acid
3-Phenylpropynoic acid
Phenylacetylenemonocarboxylic acid
3-Phenylpropiolic acid
Phenylpropiolic acid
3-Phenyl-2-propynoic acid
Propiolic acid, phenyl-
2-Propynoic acid, 3-phenyl-
Identifiers:
SMILES:
O=C(O)C#Cc1ccccc1
InChI:
InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1227 | RDKit |
| molecular_mass | 146.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenylpropiolic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C#CC=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=XNERWVPQCYSMLC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 138 °C None | Legacy Database |
| cas-name | Phenylpropiolic acid None | Legacy Database |
| wikipedia-name | Phenylpropiolic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.95580000000002 | RDKit |
