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Molecule
Fibric Acid
CAS: 943-45-3 · C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 943-45-3
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
943-45-3
SMILES
CC(C)(Oc1ccccc1)C(=O)O
InChI Key
ILPUOPPYSQEBNJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
Names and Synonyms
- Fibric Acid Common Name
- Propanoic acid, 2-methyl-2-phenoxy- Synonym
- Propionic acid, 2-methyl-2-phenoxy- Synonym
- 2-Methyl-2-phenoxypropanoic acid Synonym
- Phenoxy-α-isobutyric acid Synonym
- 2-Phenoxy-2-methylpropionic acid Synonym
- Phenoxyisobutyric acid Synonym
- 2-Phenoxyisobutyric acid Synonym
- 2,2-Dimethylphenoxyacetic acid Synonym
- 2,2-Dimethyl-2-phenoxyacetic acid Synonym
- Fibric acid Synonym
- NSC 34010 Synonym
- 2-Phenoxy-2,2-dimethyl acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.203 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC=1C=CC=CC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-10(2,9(11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ILPUOPPYSQEBNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Fibric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.9286 | RDKit |
| Molar Refractivity | 48.784800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 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 = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
