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P-Anisic Acid
CAS: 100-09-4 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-09-4
Molecular Formula:
C8H8O3
Molecular Weight:
152.149 g/mol
Names and Synonyms:
P-Anisic Acid
Anisic acid
p-Methoxybenzoic acid
Draconic acid
p-Anisic acid
NSC 32742
4-Anisic acid
Dermosoft 688
NSC 7926
4-Methoxybenzoic acid
Benzoic acid, 4-methoxy-
Identifiers:
SMILES:
COc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/P-Anisic_acid | Legacy Database | |
| cas-boiling-point | 276.5 °C | Legacy Database | |
| cas-canonical-smile | O=C(O)C1=CC=C(OC)C=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 185 °C | Legacy Database | |
| cas-name | 4-Methoxybenzoic acid | Legacy Database | |
| wikipedia-name | p-Anisic acid | Legacy Database | |
| LogP | 1.3934 | RDKit | |
| Molecular | Molecular Weight | 152.149 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 46.53 Ų | RDKit |
| Molar | Molar Refractivity | 39.953300000000006 | RDKit |
