Name: 3,6-DIFLUOROPHTHALIC ACID
SKU: 651-97-8

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Basic Information

Molecular Structure:
CAS No.:	651-97-8
Name:	3,6-DIFLUOROPHTHALIC ACID
Article Data:	1

Formula:	C₈H₄F₂O₄
Molecular Weight:	202.11
Synonyms:	Phthalicacid, 3,6-difluoro- (7CI,8CI);3,6-Difluorophthalic acid;
EINECS:	211-485-5
Density:	1.644 g/cm³
Melting Point:	184 °C
Boiling Point:	357 °C at 760 mmHg
Flash Point:	169.7 °C
Appearance:	Cream-coloured powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37
PSA:	74.60000
LogP:	1.36120

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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