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Molecule
(4-Methylphenoxy)Acetic Acid
CAS: 940-64-7 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 940-64-7
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
940-64-7
SMILES
Cc1ccc(OCC(=O)O)cc1
InChI Key
SFTDDFBJWUWKMN-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Names and Synonyms
- (4-Methylphenoxy)Acetic Acid Synonym
- Acetic acid, 2-(4-methylphenoxy)- Synonym
- Acetic acid, (p-tolyloxy)- Synonym
- Acetic acid, (4-methylphenoxy)- Synonym
- 2-(4-Methylphenoxy)acetic acid Synonym
- (4-Methylphenoxy)acetic acid Synonym
- p-Methylphenoxyacetic acid Synonym
- p-(Tolyloxy)acetic acid Synonym
- NSC 38176 Synonym
- 2-p-Tolyloxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.176 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 |
| 1.4584 | RDKit | |
| Molar Refractivity | 44.30980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
