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| CAS No.: | 652-40-4 |
|---|---|
| Name: | 3,6-DIFLUOROPHTHALIC ANHYDRIDE |
| Molecular Structure: | |
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| Formula: | C8H2F2O3 |
| Molecular Weight: | 184.099 |
| Synonyms: | Phthalicanhydride, 3,6-difluoro- (7CI,8CI);3,6-Difluorophthalic anhydride;4,7-Difluoroisobenzofuran-1,3-dione;4,7-Difluoro-1,3-isobenzofurandione;5,8-Difluoro-1,3-isobenzofurandione; |
| EINECS: | 265-687-3 |
| Density: | 1.658 g/cm3 |
| Melting Point: | 218-221 °C |
| Boiling Point: | 315.7 °C at 760 mmHg |
| Flash Point: | 140.1 °C |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 43.37000 |
| LogP: | 1.27540 |
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Specification
The IUPAC name of 3,6-Difluorophthalic anhydride is 4,7-difluoro-2-benzofuran-1,3-dione. With the CAS registry number 652-40-4, it is also named as 1,3-Isobenzofurandione,4,7-difluoro-. The product's categories are Phthalic Acids, Esters and Derivatives; Anhydride Monomers; Monomers; Polymer Science. Besides, it is white to off-white powder, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C8H2F2O3 and molecular weight is 184.1.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 13.06; (6)ACD/BCF (pH 7.4): 13.06; (7)ACD/KOC (pH 5.5): 219.02; (8)ACD/KOC (pH 7.4): 219.02; (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: 1.555; (14)Molar Refractivity: 35.66 cm3; (15)Molar Volume: 110.9 cm3; (16)Polarizability: 14.14×10-24cm3; (17)Surface Tension: 51.8 dyne/cm; (18)Density: 1.658 g/cm3; (19)Flash Point: 140.1 °C; (20)Melting Point: 218-221 °C; (21)Enthalpy of Vaporization: 55.7 kJ/mol; (22)Boiling Point: 315.7 °C at 760 mmHg; (23)Vapour Pressure: 0.000429 mmHg at 25 °C.
Uses of 3,6-Difluorophthalic anhydride: it can react with Benzene-1,4-diol to get 1,4-Difluoro-5,8-dihydroxy-anthraquinone.
This reaction needs AlCl3 and NaCl at temperature of 220 °C for 1.5 hours. The yield is 89 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1OC(=O)c2c1c(F)ccc2F
(2)InChI: InChI=1/C8H2F2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H
(3)InChIKey: AVLRPSLTCCWJKC-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H2F2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H
(5)Std. InChIKey: AVLRPSLTCCWJKC-UHFFFAOYSA-N