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| CAS No.: | 589-06-0 |
|---|---|
| Name: | 4-(4-Fluorophenyl)butanoic acid |
| Article Data: | 26 |
| Molecular Structure: | |
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|
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| Formula: | C10H11FO2 |
| Molecular Weight: | 182.195 |
| Synonyms: | Butyricacid, 4-(p-fluorophenyl)- (6CI,7CI,8CI);4-(4-Fluorophenyl)butanoic acid;4-(4-Fluorophenyl)butyric acid;4-(p-Fluorophenyl)butyric acid;4-Fluorobenzenebutanoic acid;NSC 409583; |
| EINECS: | 209-631-8 |
| Density: | 1.182g/cm3 |
| Melting Point: | 45 °C |
| Boiling Point: | 296.5°C at 760mmHg |
| Flash Point: | 133.1°C |
| Hazard Symbols: |
 C Xi
|
| Risk Codes: | 22-41 |
| Safety: | 26-39 |
| PSA: | 37.30000 |
| LogP: | 2.23300 |
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Specification
The Systematic name about this chemical is 4-(4-fluorophenyl)butanoic acid. The cas register number of 4-(4-Fluorophenyl)butanoic acid is 589-06-0. It also can be called as 4-(p-Fluorophenyl)butyric acid.
Physical properties about 4-(4-Fluorophenyl)butanoic acid are: s(1)ACD/LogP: 2.47 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.65 ; (4)ACD/LogD (pH 7.4): -0.15 ; (5)ACD/BCF (pH 5.5): 6.71; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 79.38; (8)ACD/KOC (pH 7.4): 1.27; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 46.62 cm3; (15)Molar Volume: 154 cm3; (16)Surface Tension: 42 dyne/cm; (17)Density: 1.182 g/cm3; (18)Flash Point: 133.1 °C; (19)Enthalpy of Vaporization: 56.63 kJ/mol; (20)Boiling Point: 296.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000646 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: Fc1ccc(cc1)CCCC(=O)O
2.InChI: InChI=1/C10H11FO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
3.InChIKey: XVQYBBYOYJXQBF-UHFFFAOYAJ
4.Std. 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).