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Acifluorfen
CAS: 50594-66-6 | C14H7ClF3NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50594-66-6
Molecular Formula:
C14H7ClF3NO5
Molecular Mass:
361.66 g/mol
Names and Synonyms:
Acifluorfen
Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-
5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
Acifluorfen
2-Nitro-5-(2-chloro-4-trifluoromethylphenoxy)benzoic acid
3-Carboxy-2′-chloro-4′-trifluoromethyl-4-nitrodiphenyl ether
PPG 847
Acifluorfene
Acifluorfen H
Identifiers:
SMILES:
O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
Key Properties
Melting Point
150 °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 | 361.66 g/mol | CAS Common Chemistry |
| 361.65900000000005 g/mol | RDKit | |
| 360.99648466400004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acifluorfen | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=NUFNQYOELLVIPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | Acifluorfen | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.67 Ų | RDKit |
| LogP | 4.757500000000002 | RDKit |
| Molar Refractivity | 76.58370000000002 | RDKit |
