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Phenol, 3-Fluoro-, 1-Acetate
CAS: 701-83-7 | C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
701-83-7
Molecular Formula:
C8H7FO2
Molecular Mass:
154.14 g/mol
Names and Synonyms:
Phenol, 3-Fluoro-, 1-Acetate
Phenol, 3-fluoro-, 1-acetate
Phenol, m-fluoro-, acetate
Phenol, 3-fluoro-, acetate
3-Fluorophenyl acetate
Acetic acid 3-fluorophenyl ester
m-Fluorophenyl acetate
m-Fluorophenyl acetate
1-Acetoxy-3-fluorobenzene
Identifiers:
SMILES:
CC(=O)Oc1cccc(F)c1
InChI:
InChI=1S/C8H7FO2/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3
Key Properties
Boiling Point
77-78 °C @ Press: 13 Torr
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 | 154.14 g/mol | CAS Common Chemistry |
| 154.043007684 g/mol | RDKit | |
| Boiling Point | 77-78 °C @ Press: 13 Torr | 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 | RDKit |
