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| CAS No.: | 347-63-7 |
|---|---|
| Name: | 3-(3-FLUORO-4-METHOXYBENZOYL)PROPIONIC ACID |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C11H11FO4 |
| Molecular Weight: | 226.204 |
| Synonyms: | Propionicacid, 3-(3-fluoro-p-anisoyl)- (6CI,8CI);3-(3-Fluoro-4-methoxybenzoyl)propionicacid;3-(4-Methoxy-3-fluorobenzoyl)propanoic acid;NSC 87577;3-Fluoro-4-methoxy-γ-oxobenzenebutyric acid; |
| EINECS: | 206-474-7 |
| Density: | 1.279 g/cm3 |
| Melting Point: | 167-171 °C(lit.) |
| Boiling Point: | 422.6 °C at 760 mmHg |
| Flash Point: | 209.4 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 63.60000 |
| LogP: | 1.88180 |
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Specification
The CAS register number of Benzenebutanoic acid,3-fluoro-4-methoxy-g-oxo- is 347-63-7. It also can be called as 3-(3-Fluoro-4-methoxybenzoyl)propionicacid and the IUPAC name about this chemical is 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoic acid. The molecular formula about this chemical is C11H11FO4 and the molecular weight is 226.2. It belongs to the following product categories which include C11 to C12; Carbonyl Compounds; Carboxylic Acids and so on.
Physical properties about Benzenebutanoic acid,3-fluoro-4-methoxy-g-oxo- are: (1)ACD/LogP: 1.41; (2)ACD/LogD (pH 5.5): 0.33; (3)ACD/LogD (pH 7.4): -1.47; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 11.61; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.52; (13)Molar Refractivity: 53.78 cm3; (14)Molar Volume: 176.8 cm3; (15)Polarizability: 21.32x10-24cm3; (16)Surface Tension: 44.8 dyne/cm; (17)Density: 1.279 g/cm3; (18)Flash Point: 209.4 °C; (19)Enthalpy of Vaporization: 71.35 kJ/mol; (20)Boiling Point: 422.6 °C at 760 mmHg; (21)Vapour Pressure: 6.78E-08 mmHg at 25 °C.
Preparation: this chemical can be prepared by succinic acid anhydride and 1-fluoro-2-methoxy-benzene. This reaction will need reagent of AlCl3.
Uses of Benzenebutanoic acid,3-fluoro-4-methoxy-g-oxo-: it can be used to produce 4-(3-fluoro-4-methoxy-phenyl)-butyric acid. This reaction will need reagents of 10percent aq. HClO4, H2 and solvents of ethanol, acetic acid. The reaction needs catalytic agent of 10percent Pd/C and it will need reaction pressure of 3102.9. The reaction time is 3.5 hours with ambient temperature. The yield is about 62%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. If you want to use it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. This chemical may have harm to the environment, specially attention should be given to the water body. It is acute toxicity and do not use.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(ccc1OC)C(=O)CCC(=O)O
(2)InChI: InChI=1/C11H11FO4/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)
(3)InChIKey: SNRFVYKMDZSFED-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C11H11FO4/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)
(5)Std. InChIKey: SNRFVYKMDZSFED-UHFFFAOYSA-N