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2106-54-9

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Basic Information
CAS No.: 2106-54-9
Name: 3,5,6-TRICHLOROOCTAFLUOROHEXANOIC ACID
Molecular Structure:
Molecular Structure of 2106-54-9 (3,5,6-TRICHLOROOCTAFLUOROHEXANOIC ACID)
Formula: C6HCl3F8O2
Molecular Weight: 363.419
Synonyms: 3,5,6-Trichlorooctafluorohexanoic acid;
Density: 1.815 g/cm3
Boiling Point: 219.2 °C at 760 mmHg
Flash Point: 86.4 °C
PSA: 37.30000
LogP: 3.98240
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Specification

The CAS registry number of Hexanoic acid,3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro- is 2106-54-9. The systematic name is 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluorohexanoic acid. In addition, the molecular formula is C6HCl3F8O2 and the molecular weight is 363.42. What's more, it should be stored in a cool and dry place.

Physical properties about Hexanoic acid,3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluoro- are: (1)ACD/LogP: 7.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.57; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 38.43; (6)ACD/BCF (pH 7.4): 37.1; (7)ACD/KOC (pH 5.5): 41.17; (8)ACD/KOC (pH 7.4): 39.74; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.386; (14)Molar Refractivity: 47.09 cm3; (15)Molar Volume: 200.1 cm3; (16)Polarizability: 18.67 ×10-24cm3; (17)Surface Tension: 27.7 dyne/cm; (18)Density: 1.815 g/cm3; (19)Flash Point: 86.4 °C; (20)Enthalpy of Vaporization: 50.2 kJ/mol; (21)Boiling Point: 219.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0456 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(F)(C(F)(F)C(=O)O)C(F)(F)C(Cl)(F)C(Cl)(F)F
(2)InChI: InChI=1/C6HCl3F8O2/c7-3(12,2(10,11)1(18)19)5(14,15)4(8,13)6(9,16)17/h(H,18,19)
(3)InChIKey: ANRGSWRBGXZQLY-UHFFFAOYAQ