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Florfenicol
CAS: 76639-94-6 | C12H14Cl2FNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76639-94-6
Molecular Formula:
C12H14Cl2FNO4S
Molecular Mass:
358.22 g/mol
Names and Synonyms:
Florfenicol
Acetamide, 2,2-dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]-
Acetamide, 2,2-dichloro-N-[1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]-, [R-(R*,S*)]-
2,2-Dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide
Sch 25298
Florfenicol
(-)-Florfenicol
Nuflor
Aquafen
Aquaflor
Floron
Flonicol
Topazone
Florgane
Selectan
Identifiers:
SMILES:
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)N=C(O)C(Cl)Cl)cc1
InChI:
InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1
Key Properties
Melting Point
153-154 °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 | 358.22 g/mol | CAS Common Chemistry |
| 358.21799999999996 g/mol | RDKit | |
| 357.000462508 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(CF)C(O)C1=CC=C(C=C1)S(=O)(=O)C)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYIRNRDRBQJXIF-NXEZZACHSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | Florfenicol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.96000000000001 Ų | RDKit |
| LogP | 2.2218 | RDKit |
| Molar Refractivity | 79.83240000000002 | RDKit |
