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Molecule
4-(4-Fluorophenyl)Butanoic Acid
CAS: 589-06-0 · C10H11FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 589-06-0
- Molecular Formula
- C10H11FO2
- Molecular Mass
- 182.19 g/mol
Identifiers
CAS Registry Number
589-06-0
SMILES
O=C(O)CCCc1ccc(F)cc1
InChI Key
XVQYBBYOYJXQBF-UHFFFAOYSA-N
InChI
InChI=1S/C10H11FO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
Names and Synonyms
- 4-(4-Fluorophenyl)Butanoic Acid Systematic Name
- Benzenebutanoic acid, 4-fluoro- Synonym
- Butyric acid, 4-(p-fluorophenyl)- Synonym
- 4-Fluorobenzenebutanoic acid Synonym
- 4-(p-Fluorophenyl)butyric acid Synonym
- 4-(4-Fluorophenyl)butyric acid Synonym
- 4-(4-Fluorophenyl)butanoic acid Synonym
- NSC 409583 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.19 g/mol | CAS Common Chemistry |
| 182.194 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11FO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XVQYBBYOYJXQBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C (approx) | CAS Common Chemistry |
| Name | 4-(4-Fluorophenyl)butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2330000000000005 | RDKit |
| 2.233 | RDKit | |
| 2.24 | chempirical lib | |
| Molar Refractivity | 46.973800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 182.074307812 g/mol | RDKit |
| Boiling Point | 161-164 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 182.19 g/mol. Edit any field — others recompute live.
