CAS No.177952-39-5,2,4-Bis(trifluoromethyl)phenylacetic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	177952-39-5
Name:	2,4-Bis(trifluoromethyl)phenylacetic acid
Article Data:	1

Formula:	C₁₀H₆F₆O₂
Molecular Weight:	272.14
Synonyms:	2,4-Bis(trifluoromethyl)phenylaceticacid;2,4-Ditrifluoromethylphenylacetic acid;
Density:	1.479 g/cm³
Melting Point:	85-90℃
Boiling Point:	235.1 ºC at 760 mmHg
Flash Point:	96 ºC
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	37.30000
LogP:	3.35130

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Specification

The Benzeneacetic acid,2,4-bis(trifluoromethyl)-, with the CAS registry number 177952-39-5, is also known as 2,4-Ditrifluoromethylphenylacetic acid. It belongs to the product category of Phenylacetic acid. This chemical's molecular formula is C₁₀H₆F₆O₂ and formula weight is 272.14. What's more, its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]acetic acid.

Physical properties of Benzeneacetic acid,2,4-bis(trifluoromethyl)- are: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): -0.44; (5)ACD/BCF (pH 5.5): 1.95; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.35; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 47.32 cm³; (15)Molar Volume: 183.8 cm³; (16)Surface Tension: 27.2 dyne/cm; (17)Density: 1.479 g/cm³; (18)Flash Point: 96 °C; (19)Enthalpy of Vaporization: 49.87 kJ/mol; (20)Boiling Point: 235.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0281 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-allyl-2,4-bis-trifluoromethyl-benzene. This reaction will need reagent sodium periodate, RuCl₃ hydrate and solvent H₂O, acetonitrile with the reaction time of 1hour. The yield is about 43%.

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. You should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)CC(=O)O
(2)InChI: InChI=1S/C10H6F6O2/c11-9(12,13)6-2-1-5(3-8(17)18)7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
(3)InChIKey: BCHGLBXVODTIEE-UHFFFAOYSA-N