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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 Weight:
136.14999999999998 g/mol
Names and Synonyms:
Phenylacetic Acid
Benzeneacetic acid
Acetic acid, phenyl-
Phenylacetic acid
α-Toluic acid
ω-Phenylacetic acid
2-Phenylacetic acid
Phenylethanoic acid
PAA
NSC 125718
Identifiers:
SMILES:
O=C(O)Cc1ccccc1
InChI:
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.78180000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.14999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 1.3137 | RDKit |
| molecular_mass | 136.15 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenylacetic_acid None | Legacy Database |
| cas-boiling-point | 265.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.091 g/cm3 @ Temp: 77 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76.5 °C None | Legacy Database |
| cas-name | Phenylacetic acid None | Legacy Database |
| wikipedia-name | Phenylacetic acid None | Legacy Database |
