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327-95-7

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Basic Information
CAS No.: 327-95-7
Name: 4-Fluoroisophthalic acid
Article Data: 3
Molecular Structure:
Molecular Structure of 327-95-7 (4-Fluoroisophthalic acid)
Formula: C8H5FO4
Molecular Weight: 184.124
Synonyms: 4-Fluoroisophthalic acid;
Density: 1.551 g/cm3
Melting Point: 300-301 °C
Boiling Point: 403.4 °C at 760 mmHg
Flash Point: 197.8 °C
PSA: 74.60000
LogP: 1.22210
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Specification

The 4-Fluorobenzene-1,3-dicarboxylic acid, with the CAS registry number 327-95-7, is also called 4-Fluoroisophthalic acid. The molecular formula of the chemical is C8H5FO4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.59; (12)Molar Refractivity: 40.1 cm3; (13)Molar Volume: 118.7 cm3; (14)Polarizability: 15.89 10-24cm3; (15)Surface Tension: 66.2 dyne/cm; (16)Density: 1.551 g/cm3; (17)Flash Point: 197.8 °C; (18)Enthalpy of Vaporization: 69.04 kJ/mol; (19)Boiling Point: 403.4 °C at 760 mmHg; (20)Vapour Pressure: 3.12E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1F)C(=O)O
(2)InChI: InChI=1/C8H5FO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
(3)InChIKey: OPWLKVOLSUNGEI-UHFFFAOYAI