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Molecule
2-[[2-Nitro-4-(Trifluoromethyl)Phenyl]Thio]Acetic Acid
CAS: 728-56-3 · C9H6F3NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 728-56-3
- Molecular Formula
- C9H6F3NO4S
- Molecular Mass
- 281.21 g/mol
Identifiers
CAS Registry Number
728-56-3
SMILES
O=C(O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI Key
UKWVKDJZWQVZEH-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)
Names and Synonyms
- 2-[[2-Nitro-4-(Trifluoromethyl)Phenyl]Thio]Acetic Acid Synonym
- Acetic acid, 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]- Synonym
- Acetic acid, [(α,α,α-trifluoro-2-nitro-p-tolyl)thio]- Synonym
- Acetic acid, [[2-nitro-4-(trifluoromethyl)phenyl]thio]- Synonym
- 2-[[2-Nitro-4-(trifluoromethyl)phenyl]thio]acetic acid Synonym
- (2-Nitro-4-trifluoromethyl-phenylsulfanyl)-acetic acid Synonym
- 2-[[2-Nitro-4-(trifluoromethyl)phenyl]sulfanyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.21 g/mol | CAS Common Chemistry |
| 281.211 g/mol | RDKit | |
| 283.097 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSC1=CC=C(C=C1N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=UKWVKDJZWQVZEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | 2-[[2-Nitro-4-(trifluoromethyl)phenyl]thio]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 2.790300000000001 | RDKit |
| 2.7903 | RDKit | |
| Molar Refractivity | 56.4582 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 280.99696333199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 281.21 g/mol. Edit any field — others recompute live.
