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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
Names and Synonyms:
2-[[2-Nitro-4-(Trifluoromethyl)Phenyl]Thio]Acetic Acid
Acetic acid, 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-
Acetic acid, [(α,α,α-trifluoro-2-nitro-p-tolyl)thio]-
Acetic acid, [[2-nitro-4-(trifluoromethyl)phenyl]thio]-
2-[[2-Nitro-4-(trifluoromethyl)phenyl]thio]acetic acid
(2-Nitro-4-trifluoromethyl-phenylsulfanyl)-acetic acid
2-[[2-Nitro-4-(trifluoromethyl)phenyl]sulfanyl]acetic acid
Identifiers:
SMILES:
O=C(O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
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)
Key Properties
Melting Point
154-155 °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 |
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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 | 281.21 g/mol | CAS Common Chemistry |
| 281.211 g/mol | RDKit | |
| 280.99696333199995 g/mol | RDKit | |
| 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 |
| LogP | 2.790300000000001 | RDKit |
| Molar Refractivity | 56.4582 | RDKit |
