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CAS No.: | 319-03-9 |
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Name: | 5-Fluoro-1,3-isobenzofurandione |
Molecular Structure: | |
Formula: | C8H3FO3 |
Molecular Weight: | 166.108 |
Synonyms: | Phthalicanhydride, 4-fluoro- (6CI,7CI,8CI);4-Fluorophthalic anhydride;NSC 42091; |
EINECS: | 1312995-182-4 |
Density: | 1.555 g/cm3 |
Melting Point: | 75-78 ºC |
Boiling Point: | 304.1 ºC at 760 mmHg |
Flash Point: | 133.3 ºC |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 22-36/37/38-42/43 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 2811 6.1/PG 3 |
PSA: | 43.37000 |
LogP: | 1.13630 |
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The 4-Fluorophthalic anhydride, with the CAS registry number 319-03-9, is also known as 5-Fluoro-1,3-isobenzofurandione. It belongs to the product categories of Phthalic Acids, Esters and Derivatives; API intermediates; Carbonyl Compounds; Carboxylic Acid Anhydrides; Organic Building Blocks. This chemical's molecular formula is C8H3FO3 and molecular weight is 166.11. What's more, both its IUPAC name and systematic name are the same which is called 5-Fluoro-2-benzofuran-1,3-dione.
Physical properties about 4-Fluorophthalic anhydride are: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 10.6; (6)ACD/BCF (pH 7.4): 10.6; (7)ACD/KOC (pH 5.5): 188.6; (8)ACD/KOC (pH 7.4): 188.6; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 35.67 cm3; (15)Molar Volume: 106.7 cm3; (16)Surface Tension: 54.7 dyne/cm; (17)Density: 1.555 g/cm3; (18)Flash Point: 133.3 °C; (19)Enthalpy of Vaporization: 54.44 kJ/mol; (20)Boiling Point: 304.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000893 mmHg at 25 °C.
Uses of 4-Fluorophthalic anhydride: it is used to produce other chemicals. For example, it can react with C-Pyridin-3-yl-methylamine to get 5-Fluoro-2-pyridin-3-ylmethyl-isoindole-1,3-dione. The reaction occurs with solvent acetic acid and other condition of heating for 24 hours. The yield is 61 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. If swallowed, it's harmful to health. It may cause sensitisation by inhalation and skin contact. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc2C(=O)OC(=O)c2c1
(2) InChI: InChI=1S/C8H3FO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H
(3) InChIKey: XVMKZAAFVWXIII-UHFFFAOYSA-N