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Molecule
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
Identifiers
CAS Registry Number
50594-66-6
SMILES
O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI Key
NUFNQYOELLVIPL-UHFFFAOYSA-N
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)
Names and Synonyms
- Acifluorfen Synonym
- Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro- Synonym
- 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid Synonym
- Acifluorfen Synonym
- 2-Nitro-5-(2-chloro-4-trifluoromethylphenoxy)benzoic acid Synonym
- 3-Carboxy-2′-chloro-4′-trifluoromethyl-4-nitrodiphenyl ether Synonym
- PPG 847 Synonym
- Acifluorfene Synonym
- Acifluorfen H Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.66 g/mol | CAS Common Chemistry |
| 361.65900000000005 g/mol | RDKit | |
| 361.659 g/mol | RDKit | |
| 361.656 g/mol | chempirical lib | |
| 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 |
| 84.83 Ų | chempirical lib | |
| LogP | 4.757500000000002 | RDKit |
| 4.7575 | RDKit | |
| Molar Refractivity | 76.58370000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 360.99648466400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 361.66 g/mol. Edit any field — others recompute live.
