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Molecule
Phenylacetic Acid
CAS: 103-82-2 · C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103-82-2
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
103-82-2
SMILES
O=C(O)Cc1ccccc1
InChI Key
WLJVXDMOQOGPHL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Names and Synonyms
- Phenylacetic Acid Synonym
- Benzeneacetic acid Synonym
- Acetic acid, phenyl- Synonym
- Phenylacetic acid Synonym
- α-Toluic acid Synonym
- ω-Phenylacetic acid Synonym
- 2-Phenylacetic acid Synonym
- Phenylethanoic acid Synonym
- PAA Synonym
- NSC 125718 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.091 g/cm3 @ 77 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.5 °C | CAS Common Chemistry |
| Name | Phenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.3137 | RDKit |
| Molar Refractivity | 37.78180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 136.052429496 g/mol | RDKit |
| Boiling Point | 265.5 °C @ 760 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
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Quick conversion
MW = 136.15 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
