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Molecule
3-(2,3-Difluorophenyl)-2-Propenoic Acid
CAS: 207981-48-4 · C9H6F2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 207981-48-4
- Molecular Formula
- C9H6F2O2
- Molecular Mass
- 184.14 g/mol
Identifiers
CAS Registry Number
207981-48-4
SMILES
O=C(O)C=Cc1cccc(F)c1F
InChI Key
NVQHKPLMLCHFSU-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-5H,(H,12,13)
Names and Synonyms
- 3-(2,3-Difluorophenyl)-2-Propenoic Acid Synonym
- 2-Propenoic acid, 3-(2,3-difluorophenyl)- Synonym
- 3-(2,3-Difluorophenyl)-2-propenoic acid Synonym
- 2,3-Difluorocinnamic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.14 g/mol | CAS Common Chemistry |
| 184.14099999999996 g/mol | RDKit | |
| 184.141 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=CC=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-5H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NVQHKPLMLCHFSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2,3-Difluorophenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.0625999999999998 | RDKit |
| 2.0626 | RDKit | |
| Molar Refractivity | 43.02780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.033585872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 184.14 g/mol. Edit any field — others recompute live.
