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Molecule
Ciprofibrate
CAS: 52214-84-3 · C13H14Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52214-84-3
- Molecular Formula
- C13H14Cl2O3
- Molecular Mass
- 289.16 g/mol
Identifiers
CAS Registry Number
52214-84-3
SMILES
CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChI Key
KPSRODZRAIWAKH-UHFFFAOYSA-N
InChI
InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)
Names and Synonyms
- Ciprofibrate Common Name
- Propanoic acid, 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methyl- Synonym
- 2-[4-(2,2-Dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid Synonym
- 2-[p-(2,2-Dichlorocyclopropyl)phenoxy]-2-methylpropionic acid Synonym
- Ciprofibrate Synonym
- Win 35833 Synonym
- (±)-Ciprofibrate Synonym
- Lipanor Synonym
- Ciprol Synonym
- Modalim Synonym
- 2-[4-(2,2-Dichloro-cyclopropyl)-phenoxy]-2-methyl-propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.16 g/mol | CAS Common Chemistry |
| 289.158 g/mol | RDKit | |
| 289.152 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(OC1=CC=C(C=C1)C2CC2(Cl)Cl)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=KPSRODZRAIWAKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | Ciprofibrate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.589800000000003 | RDKit |
| 3.5898 | RDKit | |
| 3.72 | chempirical lib | |
| Molar Refractivity | 70.57980000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 288.03199966799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 289.16 g/mol. Edit any field — others recompute live.
