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Γ-(4-Fluorophenyl)-Γ-Butyrolactone
CAS: 51787-96-3 | C10H9FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51787-96-3
Molecular Formula:
C10H9FO2
Molecular Mass:
180.18 g/mol
Names and Synonyms:
Γ-(4-Fluorophenyl)-Γ-Butyrolactone
2(3H)-Furanone, 5-(4-fluorophenyl)dihydro-
5-(4-Fluorophenyl)dihydro-2(3H)-furanone
4-(4-Fluorophenyl)butyrolactone
γ-(4-Fluorophenyl)-γ-butyrolactone
5-(4-Fluorophenyl)tetrahydrofuran-2-one
Identifiers:
SMILES:
O=C1CCC(c2ccc(F)cc2)O1
InChI:
InChI=1S/C10H9FO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-4,9H,5-6H2
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 | 180.18 g/mol | CAS Common Chemistry |
| 180.17799999999997 g/mol | RDKit | |
| 180.058657748 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=CC=C(F)C=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9FO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-4,9H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RMFNZGXVLAUJHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | γ-(4-Fluorophenyl)-γ-butyrolactone | 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 | 2.2038 | RDKit |
| Molar Refractivity | 44.46700000000003 | RDKit |
