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Molecule
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 Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
637-44-5
SMILES
O=C(O)C#Cc1ccccc1
InChI Key
XNERWVPQCYSMLC-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)
Names and Synonyms
- Phenylpropiolic Acid Common Name
- 2-Propynoic acid, 3-phenyl- Synonym
- Propiolic acid, phenyl- Synonym
- 3-Phenyl-2-propynoic acid Synonym
- Phenylpropiolic acid Synonym
- 3-Phenylpropiolic acid Synonym
- Phenylacetylenemonocarboxylic acid Synonym
- 3-Phenylpropynoic acid Synonym
- Phenylpropynoic acid Synonym
- Phenylacetylenecarboxylic acid Synonym
- β-Phenylpropargylic acid Synonym
- 3-Phenylpropargylic acid Synonym
- NSC 13669 Synonym
- Phenyl-2-propynoic acid Synonym
- Phenylpropargylic acid Synonym
- Benzenepropynoic acid Synonym
- 4-Phenylpropynoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.14499999999998 g/mol | RDKit | |
| 146.145 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylpropiolic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C#CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XNERWVPQCYSMLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | Phenylpropiolic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.1227 | RDKit |
| Molar Refractivity | 40.95580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.036779432 g/mol | RDKit |
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
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MW = 146.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O2.
