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Benzenebutanoic acid,3-fluoro-4-methoxy-g-oxo-

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Name

Benzenebutanoic acid,3-fluoro-4-methoxy-g-oxo-

EINECS 206-474-7
CAS No. 347-63-7 Density 1.279 g/cm3
PSA 63.60000 LogP 1.88180
Solubility N/A Melting Point 167-171 °C(lit.)
Formula C11H11FO4 Boiling Point 422.6 °C at 760 mmHg
Molecular Weight 226.204 Flash Point 209.4 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 347-63-7 (3-(3-FLUORO-4-METHOXYBENZOYL)PROPIONIC ACID) Hazard Symbols IrritantXi
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;

Article Data 7

Benzenebutanoic acid,3-fluoro-4-methoxy-g-oxo- 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.

Benzenebutanoic acid,3-fluoro-4-methoxy-g-oxo- can be prepared by succinic acid anhydride and 1-fluoro-2-methoxy-benzene.

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%.

Benzenebutanoic acid,3-fluoro-4-methoxy-g-oxo- can be used to produce 4-(3-fluoro-4-methoxy-phenyl)-butyric acid.

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

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