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Molecule
NSC 102780
CAS: 350-90-3 · C9H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 350-90-3
- Molecular Formula
- C9H7FO2
- Molecular Mass
- 166.15 g/mol
Identifiers
CAS Registry Number
350-90-3
SMILES
O=C(O)C(F)=Cc1ccccc1
InChI Key
QONCEXMULRJPPY-UHFFFAOYSA-N
InChI
InChI=1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)
Names and Synonyms
- NSC 102780 Synonym
- 2-Fluoro-3-Phenyl-2-Propenoic Acid Synonym
- 2-Propenoic acid, 2-fluoro-3-phenyl- Synonym
- Cinnamic acid, α-fluoro- Synonym
- 2-Fluoro-3-phenyl-2-propenoic acid Synonym
- α-Fluorocinnamic acid Synonym
- 2-Fluoro-3-phenylacrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.15 g/mol | CAS Common Chemistry |
| 166.151 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QONCEXMULRJPPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | 2-Fluoro-3-phenyl-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0816 | RDKit |
| Molar Refractivity | 43.16280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.043007684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 166.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7FO2.
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2-Propenoic acid, 3-(3-fluorophenyl)-
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2-Propenoic acid, 3-(4-fluorophenyl)-
CAS 459-32-5
Trans-4-Fluorocinnamic Acid
CAS 14290-86-9
6-Fluoro-2,3-Dihydro-4H-1-Benzopyran-4-One
CAS 66892-34-0
