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Molecule
Γ-(4-Fluorophenyl)-Γ-Butyrolactone
CAS: 51787-96-3 · C10H9FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51787-96-3
- Molecular Formula
- C10H9FO2
- Molecular Mass
- 180.18 g/mol
Identifiers
CAS Registry Number
51787-96-3
SMILES
O=C1CCC(c2ccc(F)cc2)O1
InChI Key
RMFNZGXVLAUJHF-UHFFFAOYSA-N
InChI
InChI=1S/C10H9FO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-4,9H,5-6H2
Names and Synonyms
- Γ-(4-Fluorophenyl)-Γ-Butyrolactone Common Name
- 2(3H)-Furanone, 5-(4-fluorophenyl)dihydro- Synonym
- 5-(4-Fluorophenyl)dihydro-2(3H)-furanone Synonym
- 4-(4-Fluorophenyl)butyrolactone Synonym
- γ-(4-Fluorophenyl)-γ-butyrolactone Synonym
- 5-(4-Fluorophenyl)tetrahydrofuran-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.18 g/mol | CAS Common Chemistry |
| 180.17799999999997 g/mol | RDKit | |
| 180.178 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 |
| 1.99 | chempirical lib | |
| Molar Refractivity | 44.46700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.058657748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 180.18 g/mol. Edit any field — others recompute live.
