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Molecule
4-[(4-Fluorophenyl)Amino]-4-Oxo-2-Butenoic Acid
CAS: 60252-79-1 · C10H8FNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60252-79-1
- Molecular Formula
- C10H8FNO3
- Molecular Mass
- 209.18 g/mol
Identifiers
CAS Registry Number
60252-79-1
SMILES
O=C(O)C=CC(=O)Nc1ccc(F)cc1
InChI Key
NRDZVHHPNZDWRA-UHFFFAOYSA-N
InChI
InChI=1S/C10H8FNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)
Names and Synonyms
- 4-[(4-Fluorophenyl)Amino]-4-Oxo-2-Butenoic Acid Synonym
- 2-Butenoic acid, 4-[(4-fluorophenyl)amino]-4-oxo- Synonym
- 4-[(4-Fluorophenyl)amino]-4-oxo-2-butenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.18 g/mol | CAS Common Chemistry |
| 209.17600000000002 g/mol | RDKit | |
| 209.176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)NC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8FNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=NRDZVHHPNZDWRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(4-Fluorophenyl)amino]-4-oxo-2-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.39999999999999 Ų | RDKit |
| 66.4 Ų | RDKit | |
| LogP | 1.4049999999999998 | RDKit |
| 1.405 | RDKit | |
| Molar Refractivity | 51.80550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.048821336 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 |
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200 ppm
180
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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 = 209.18 g/mol. Edit any field — others recompute live.
