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3,6-Difluorophthalic acid

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Name

3,6-Difluorophthalic acid

EINECS 211-485-5
CAS No. 651-97-8 Density 1.644 g/cm3
PSA 74.60000 LogP 1.36120
Solubility N/A Melting Point 184 °C
Formula C8H4F2O4 Boiling Point 357 °C at 760 mmHg
Molecular Weight 202.11 Flash Point 169.7 °C
Transport Information N/A Appearance Cream-coloured powder
Safety 26-37 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 651-97-8 (3,6-DIFLUOROPHTHALIC ACID) Hazard Symbols IrritantXi
Synonyms

Phthalicacid, 3,6-difluoro- (7CI,8CI);3,6-Difluorophthalic acid;

Article Data 1

3,6-Difluorophthalic acid Specification

The systematic name of 3,6-Difluorophthalic acid is 3,6-difluorobenzene-1,2-dicarboxylic acid. With the CAS registry number 651-97-8, it is also named as 1,2-Benzenedicarboxylicacid, 3,6-difluoro-. The product's categories are Phthalic Acids, Esters and Derivatives. It is cream-coloured powder, which should be stored in sealed container in a cool, dry place away from oxidant. In addition, its molecular formula is C8H4F2O4 and its molecular weight is 202.11.

The other characteristics of 3,6-Difluorophthalic acid can be summarized as: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.75; (4)ACD/LogD (pH 7.4): -2.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 40.1 cm3; (15)Molar Volume: 122.9 cm3; (16)Polarizability: 15.89×10-24cm3; (17)Surface Tension: 62.6 dyne/cm; (18)Density: 1.644 g/cm3; (19)Flash Point: 169.7 °C; (20)Melting Point: 184 °C; (21)Enthalpy of Vaporization: 63.56 kJ/mol; (22)Boiling Point: 357 °C at 760 mmHg; (23)Vapour Pressure: 1.02E-05 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable gloves. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c1c(c(F)ccc1F)C(=O)O
(2)InChI: InChI=1/C8H4F2O4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14)
(3)InChIKey: VFLMWMTWWZGXGA-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C8H4F2O4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14)
(5)Std. InChIKey: VFLMWMTWWZGXGA-UHFFFAOYSA-N

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