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(4-Methylphenoxy)Acetic Acid
CAS: 940-64-7 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
940-64-7
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
(4-Methylphenoxy)Acetic Acid
Acetic acid, 2-(4-methylphenoxy)-
Acetic acid, (p-tolyloxy)-
Acetic acid, (4-methylphenoxy)-
2-(4-Methylphenoxy)acetic acid
(4-Methylphenoxy)acetic acid
p-Methylphenoxyacetic acid
p-(Tolyloxy)acetic acid
NSC 38176
2-p-Tolyloxyacetic acid
Identifiers:
SMILES:
Cc1ccc(OCC(=O)O)cc1
InChI:
InChI=1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Key Properties
Melting Point
140-142 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SFTDDFBJWUWKMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C | CAS Common Chemistry |
| Name | (4-Methylphenoxy)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.4584199999999998 | RDKit |
| Molar Refractivity | 44.30980000000002 | RDKit |
