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Molecule
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
Identifiers
CAS Registry Number
719-60-8
SMILES
O=C(O)C=Cc1c(F)c(F)c(F)c(F)c1F
InChI Key
IUUKDBLGVZISGW-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(2,3,4,5,6-Pentafluorophenyl)-2-Propenoic Acid Synonym
- 2-Propenoic acid, 3-(2,3,4,5,6-pentafluorophenyl)- Synonym
- Cinnamic acid, 2,3,4,5,6-pentafluoro- Synonym
- 2-Propenoic acid, 3-(pentafluorophenyl)- Synonym
- 3-(2,3,4,5,6-Pentafluorophenyl)-2-propenoic acid Synonym
- 2,3,4,5,6-Pentafluorocinnamic acid Synonym
- 3-(Pentafluorophenyl)-2-propenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.11 g/mol | CAS Common Chemistry |
| 238.11099999999996 g/mol | RDKit | |
| 238.111 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 |
| 2.4799 | RDKit | |
| 2.65 | chempirical lib | |
| Molar Refractivity | 42.9018 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 238.005320436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 238.11 g/mol. Edit any field — others recompute live.
