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4-(4-Fluorophenyl)Butanoic Acid
CAS: 589-06-0 | C10H11FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-06-0
Molecular Formula:
C10H11FO2
Molecular Mass:
182.19 g/mol
Names and Synonyms:
4-(4-Fluorophenyl)Butanoic Acid
Benzenebutanoic acid, 4-fluoro-
Butyric acid, 4-(p-fluorophenyl)-
4-Fluorobenzenebutanoic acid
4-(p-Fluorophenyl)butyric acid
4-(4-Fluorophenyl)butyric acid
4-(4-Fluorophenyl)butanoic acid
NSC 409583
Identifiers:
SMILES:
O=C(O)CCCc1ccc(F)cc1
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)
Key Properties
Boiling Point
161-164 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
30 °C (approx)
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 | 182.19 g/mol | CAS Common Chemistry |
| 182.194 g/mol | RDKit | |
| 182.074307812 g/mol | RDKit | |
| Boiling Point | 161-164 °C @ Press: 4 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 46.973800000000026 | RDKit |
