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Molecule
Acetic Acid, 2,2,2-Trifluoro-, Phenyl Ester
CAS: 500-73-2 · C8H5F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 500-73-2
- Molecular Formula
- C8H5F3O2
- Molecular Mass
- 190.12 g/mol
Identifiers
CAS Registry Number
500-73-2
SMILES
O=C(Oc1ccccc1)C(F)(F)F
InChI Key
DVCMYAIUSOSIQP-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Acetic Acid, 2,2,2-Trifluoro-, Phenyl Ester Systematic Name
- Acetic acid, 2,2,2-trifluoro-, phenyl ester Synonym
- Acetic acid, trifluoro-, phenyl ester Synonym
- Phenyl trifluoroacetate Synonym
- Phenyl 2,2,2-trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.12 g/mol | CAS Common Chemistry |
| 190.11999999999992 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.276 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 146.5-147.0 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=DVCMYAIUSOSIQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8.5 °C | CAS Common Chemistry |
| Name | Acetic acid, 2,2,2-trifluoro-, phenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1543 | RDKit |
| 2.04 | chempirical lib | |
| Molar Refractivity | 38.13200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 190.02416406 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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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 |
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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 = 190.12 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O2.
