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1547-36-0

Basic Information
CAS No.: 1547-36-0
Name: 3,3-BIS(TRIFLUOROMETHYL)-3-HYDROXYPROPIONIC ACID
Molecular Structure:
Molecular Structure of 1547-36-0 (3,3-BIS(TRIFLUOROMETHYL)-3-HYDROXYPROPIONIC ACID)
Formula: C5H4F6O3
Molecular Weight: 226.075
Synonyms: Butyricacid, 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)- (6CI,7CI,8CI);3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid;4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid;4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butyric acid;
EINECS: -0
Density: 1.661 g/cm3
Melting Point: 85 °C
Boiling Point: 255.8 °C at 760 mmHg
Flash Point: 108.5 °C
Solubility: Soluble in water.
Appearance: white solid
Hazard Symbols: IrritantXi,CorrosiveC
Risk Codes: 36/37/38
Safety: 26-36/37/39-45
PSA: 57.53000
LogP: 1.31680
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Specification

The Butanoic acid,4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)-, with the CAS registry number 1547-36-0, is also known as 3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid. This chemical's molecular formula is C5H4F6O3 and molecular weight is 226.07. What's more, its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid. Its classification code is Drug / Therapeutic Agent. It should be sealed and stored in a cool and dry place. What's more, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of Butanoic acid,4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)- are: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): -0.5; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.74; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.348; (14)Molar Refractivity: 29.19 cm3; (15)Molar Volume: 136 cm3; (16)Polarizability: 11.57×10-24cm3; (17)Surface Tension: 27.6 dyne/cm; (18)Density: 1.661 g/cm3; (19)Flash Point: 108.5 °C; (20)Enthalpy of Vaporization: 57.3 kJ/mol; (21)Boiling Point: 255.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00241 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. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(=O)O)C(C(F)(F)F)(C(F)(F)F)O
(2)InChI: InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)
(3)InChIKey: NOHJBOWARMTILE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 600mg/kg (600mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 1215, 1970.
mouse LD50 oral 1600mg/kg (1600mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 1215, 1970.