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Molecule
Phenol, 3-Fluoro-, 1-Acetate
CAS: 701-83-7 · C8H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 701-83-7
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
701-83-7
SMILES
CC(=O)Oc1cccc(F)c1
InChI Key
IAWZWMGUTKRLQB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3
Names and Synonyms
- Phenol, 3-Fluoro-, 1-Acetate Systematic Name
- Phenol, 3-fluoro-, 1-acetate Synonym
- Phenol, m-fluoro-, acetate Synonym
- Phenol, 3-fluoro-, acetate Synonym
- 3-Fluorophenyl acetate Synonym
- Acetic acid 3-fluorophenyl ester Synonym
- m-Fluorophenyl acetate Synonym
- m-Fluorophenyl acetate Synonym
- 1-Acetoxy-3-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=C(F)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IAWZWMGUTKRLQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 3-fluoro-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.751 | RDKit |
| Molar Refractivity | 37.70900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 154.043007684 g/mol | RDKit |
| Boiling Point | 77-78 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
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 = 154.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO2.
