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Molecule
(2E)-3-(4-Chloro-2-Fluorophenyl)-2-Propenoic Acid
CAS: 312693-55-3 · C9H6ClFO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 312693-55-3
- Molecular Formula
- C9H6ClFO2
- Molecular Mass
- 200.60 g/mol
Identifiers
CAS Registry Number
312693-55-3
SMILES
O=C(O)/C=C/c1ccc(Cl)cc1F
InChI Key
FVLPOWWRHAOKMT-DUXPYHPUSA-N
InChI
InChI=1S/C9H6ClFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
Names and Synonyms
- (2E)-3-(4-Chloro-2-Fluorophenyl)-2-Propenoic Acid Synonym
- 2-Propenoic acid, 3-(4-chloro-2-fluorophenyl)-, (2E)- Synonym
- (2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid Synonym
- (E)-3-(4-Chloro-2-fluorophenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.60 g/mol | CAS Common Chemistry |
| 200.59599999999998 g/mol | RDKit | |
| 200.596 g/mol | RDKit | |
| 200.593 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(Cl)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=FVLPOWWRHAOKMT-DUXPYHPUSA-N | CAS Common Chemistry |
| Name | (2E)-3-(4-Chloro-2-fluorophenyl)-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 | 2.576900000000001 | RDKit |
| 2.5769 | RDKit | |
| Molar Refractivity | 48.079800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.004035332 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 = 200.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6ClFO2.
