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Diflunisal
CAS: 22494-42-4 | C13H8F2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22494-42-4
Molecular Formula:
C13H8F2O3
Molecular Mass:
250.20 g/mol
Names and Synonyms:
Diflunisal
[1,1′-Biphenyl]-3-carboxylic acid, 2′,4′-difluoro-4-hydroxy-
3-Biphenylcarboxylic acid, 2′,4′-difluoro-4-hydroxy-
2′,4′-Difluoro-4-hydroxy[1,1′-biphenyl]-3-carboxylic acid
5-(2,4-Difluorophenyl)salicylic acid
Diflunisal
MK 647
Dolobid
Fluodonil
Dolisal
Dolobis
Fluniget
Flustar
Flovacil
Adomal
Difludol
2′,4′-Difluoro-4-hydroxybiphenyl-3-carboxylic acid
Doloban
Diflusinal
2-Hydroxy-5-(2,4-difluorophenyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChI:
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
Key Properties
Melting Point
210-221 °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 | 250.20 g/mol | CAS Common Chemistry |
| 250.19999999999996 g/mol | RDKit | |
| 250.044150556 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=CC1O)C2=CC=C(F)C=C2F | CAS Common Chemistry |
| InChI | InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-221 °C | CAS Common Chemistry |
| Name | Diflunisal | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.035600000000001 | RDKit |
| Molar Refractivity | 60.41810000000002 | RDKit |
