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(4-Methoxyphenyl)Acetic Acid
CAS: 104-01-8 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-01-8
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
(4-Methoxyphenyl)Acetic Acid
Benzeneacetic acid, 4-methoxy-
Acetic acid, (p-methoxyphenyl)-
4-Methoxybenzeneacetic acid
Homoanisic acid
(p-Methoxyphenyl)acetic acid
(4-Methoxyphenyl)acetic acid
2-(p-Anisyl)acetic acid
p-Anisylacetic acid
2-(p-Methoxyphenyl)acetic acid
NSC 27799
NSC 65597
2-(4-Methoxyphenyl)acetic acid
4-Methoxyphenacetic acid
Identifiers:
SMILES:
COc1ccc(CC(=O)O)cc1
InChI:
InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Key Properties
Boiling Point
138 °C
CAS Common Chemistry
Melting Point
87 °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 | |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NRPFNQUDKRYCNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | (4-Methoxyphenyl)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 | 1.3223 | RDKit |
| Molar Refractivity | 44.33380000000002 | RDKit |
