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| CAS No.: | 458-45-7 |
|---|---|
| Name: | 3-(3-FLUOROPHENYL)PROPIONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H9FO2 |
| Molecular Weight: | 168.168 |
| Synonyms: | Hydrocinnamicacid, m-fluoro- (8CI);3-(3-Fluorophenyl)propanoic acid;m-Fluorohydrocinnamic acid;3-(3-fluorophenyl)propanoic acid;Benzenepropanoic acid, 3-fluoro-; |
| Density: | 1.222 g/cm3 |
| Melting Point: | 43-47 °C(lit.) |
| Boiling Point: | 270.6 °C at 760 mmHg |
| Flash Point: | 117.4 °C |
| Hazard Symbols: |
 Xn;  C
|
| Risk Codes: | 22-37/38-41 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 1.84290 |
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Specification
The 3-(3-Fluorophenyl)propionic acid, with the CAS registry number 458-45-7, has the systematic name of 3-(3-fluorophenyl)propanoic acid. It belongs to the product category of Aromatic Propionic Acids. And the molecular formula of this chemical is C9H9FO2.
The physical properties of 3-(3-Fluorophenyl)propionic acid are as following: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): -0.87; (5)ACD/BCF (pH 5.5): 1.76; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.84; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 41.99 cm3; (15)Molar Volume: 137.5 cm3; (16)Polarizability: 16.64×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.222 g/cm3; (19)Flash Point: 117.4 °C; (20)Enthalpy of Vaporization: 53.74 kJ/mol; (21)Boiling Point: 270.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00334 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates eyes and respiratory system, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(ccc1)CCC(=O)O
(2)InChI: InChI=1/C9H9FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
(3)InChIKey: UBLMRADOKLXLCD-UHFFFAOYAD