Name: 1,1,1-Trifluoro-2-trifluoromethylpentane-2,4-diol
SKU: 34844-48-9

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Basic Information

Molecular Structure:
CAS No.:	34844-48-9
Name:	1,1,1-Trifluoro-2-trifluoromethylpentane-2,4-diol
Article Data:	11

Formula:	C₆H₈F₆O₂
Molecular Weight:	226.119
Synonyms:	2,4-Pentanediol, 1,1,1-trifluoro-2-(trifluoromethyl)-;1,1,1-trifluoro-2-(trifluoromethyl)pentane-2,4-diol;
Density:	1.451 g/cm³
Boiling Point:	190.8 °C at 760 mmHg
Flash Point:	69.2 °C
PSA:	40.46000
LogP:	1.61300

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Specification

The 1, 1, 1-Trifluoro-2-trifluoromethyl-2, 4-pentanediol, with the CAS registry number 34844-48-9, is also known as 2, 4-Pentanediol, 1, 1, 1-trifluoro-2-(trifluoromethyl)-. This chemical's molecular formula is C₆H₈F₆O₂ and molecular weight is 226.12. What's more, its systematic name is 1, 1, 1-Trifluoro-2-(trifluoromethyl)pentane-2, 4-diol.

Physical properties about 1, 1, 1-Trifluoro-2-trifluoromethyl-2, 4-pentanediol are: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 26.31; (6)ACD/BCF (pH 7.4): 26.13; (7)ACD/KOC (pH 5.5): 361.5; (8)ACD/KOC (pH 7.4): 359.08; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.352; (14)Molar Refractivity: 33.75 cm³; (15)Molar Volume: 155.7 cm³; (16)Polarizability: 13.38×10^-24 cm³; (17)Surface Tension: 23.7 dyne/cm; (18)Density: 1.451 g/cm³; (19)Flash Point: 69.2 °C; (20)Enthalpy of Vaporization: 49.69 kJ/mol; (21)Boiling Point: 190.8 °C at 760 mmHg; (22)Vapour Pressure: 0.144 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)C(O)(CC(O)C)C(F)(F)F
(2) InChI: InChI=1S/C6H8F6O2/c1-3(13)2-4(14,5(7,8)9)6(10,11)12/h3,13-14H,2H2,1H3
(3) InChIKey: QAJCOMPEAMJMEB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08179,