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3-(2,3,4,5,6-Pentafluorophenyl)-2-Propenoic Acid
CAS: 719-60-8 | C9H3F5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
719-60-8
Molecular Formula:
C9H3F5O2
Molecular Mass:
238.11 g/mol
Names and Synonyms:
3-(2,3,4,5,6-Pentafluorophenyl)-2-Propenoic Acid
2-Propenoic acid, 3-(2,3,4,5,6-pentafluorophenyl)-
Cinnamic acid, 2,3,4,5,6-pentafluoro-
2-Propenoic acid, 3-(pentafluorophenyl)-
3-(2,3,4,5,6-Pentafluorophenyl)-2-propenoic acid
2,3,4,5,6-Pentafluorocinnamic acid
3-(Pentafluorophenyl)-2-propenoic acid
Identifiers:
SMILES:
O=C(O)C=Cc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16)
Key Properties
Melting Point
64-65 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.11 g/mol | CAS Common Chemistry |
| 238.11099999999996 g/mol | RDKit | |
| 238.005320436 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=IUUKDBLGVZISGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | 3-(2,3,4,5,6-Pentafluorophenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.4799000000000007 | RDKit |
| Molar Refractivity | 42.9018 | RDKit |
