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(2E)-3-[4-(Trifluoromethyl)Phenyl]-2-Propenoic Acid
CAS: 16642-92-5 | C10H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16642-92-5
Molecular Formula:
C10H7F3O2
Molecular Mass:
216.16 g/mol
Names and Synonyms:
(2E)-3-[4-(Trifluoromethyl)Phenyl]-2-Propenoic Acid
2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-, (2E)-
Cinnamic acid, p-(trifluoromethyl)-, (E)-
2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-, (E)-
(2E)-3-[4-(Trifluoromethyl)phenyl]-2-propenoic acid
4-Trifluoromethyl-trans-cinnamic acid
trans-4-Trifluoromethylcinnamic acid
(E)-4-Trifluoromethylcinnamic acid
(E)-3-(4-(Trifluoromethyl)phenyl)acrylic acid
trans-3-(4-Trifluoromethylphenyl)acrylic acid
(E)-p-(Trifluoromethyl)cinnamic acid
(E)-3-(4-Trifluoromethylphenyl)-2-propenoic acid
(E)-3-(4-Trifluoromethylphenyl)acrylic acid
Identifiers:
SMILES:
O=C(O)/C=C/c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+
Key Properties
Melting Point
202.0-205.0 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.16 g/mol | CAS Common Chemistry |
| 216.15799999999996 g/mol | RDKit | |
| 216.039814124 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=ANRMAUMHJREENI-ZZXKWVIFSA-N | CAS Common Chemistry |
| Melting Point | 202.0-205.0 °C | CAS Common Chemistry |
| Name | (2E)-3-[4-(Trifluoromethyl)phenyl]-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.8032000000000012 | RDKit |
| Molar Refractivity | 48.11380000000001 | RDKit |
