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P-Tolylacetic Acid
CAS: 622-47-9 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-47-9
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
P-Tolylacetic Acid
Benzeneacetic acid, 4-methyl-
Acetic acid, p-tolyl-
4-Methylbenzeneacetic acid
(4-Methylphenyl)acetic acid
p-Methylphenylacetic acid
p-Tolylacetic acid
2-p-Tolylacetic acid
4-Tolylacetic acid
NSC 65595
2-(4-Methylphenyl)acetic acid
Identifiers:
SMILES:
Cc1ccc(CC(=O)O)cc1
InChI:
InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Key Properties
Boiling Point
265 °C
CAS Common Chemistry
Melting Point
93 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.17700000000002 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GXXXUZIRGXYDFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | p-Tolylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.62212 | RDKit |
| Molar Refractivity | 42.51880000000002 | RDKit |
