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Molecule
3-(3-Bromo-4-Fluorophenyl)-2-Propenoic Acid
CAS: 160434-49-1 · C9H6BrFO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 160434-49-1
- Molecular Formula
- C9H6BrFO2
- Molecular Mass
- 245.05 g/mol
Identifiers
CAS Registry Number
160434-49-1
SMILES
O=C(O)C=Cc1ccc(F)c(Br)c1
InChI Key
ZNIGVADAKXOMQH-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)
Names and Synonyms
- 3-(3-Bromo-4-Fluorophenyl)-2-Propenoic Acid Synonym
- 2-Propenoic acid, 3-(3-bromo-4-fluorophenyl)- Synonym
- 3-(3-Bromo-4-fluorophenyl)-2-propenoic acid Synonym
- 3-Bromo-4-fluorocinnamic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.05 g/mol | CAS Common Chemistry |
| 245.04699999999997 g/mol | RDKit | |
| 245.047 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(F)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZNIGVADAKXOMQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(3-Bromo-4-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 | 2.686000000000001 | RDKit |
| 2.686 | RDKit | |
| Molar Refractivity | 50.76980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 243.953519752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 245.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6BrFO2.
