Name: 5-METHYL-2-(TRIFLUOROMETHYL)-3-FUROIC ACID
SKU: 17515-74-1

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Basic Information

Molecular Structure:
CAS No.:	17515-74-1
Name:	5-METHYL-2-(TRIFLUOROMETHYL)-3-FUROIC ACID
Article Data:	2

Formula:	C₇H₅F₃O₃
Molecular Weight:	194.11
Synonyms:	2-Methyl-5-(trifluoromethyl)-4-furancarboxylic acid;2-Trifluoromethyl-5-methyl-3-furancarboxylicacid;5-Methyl-2-trifluoromethylfuran-3-carboxylic acid;3-Furoicacid, 5-methyl-2-(trifluoromethyl)- (8CI);
Density:	1.442g/cm³
Melting Point:	124 °C
Boiling Point:	241.2 °C at 760 mmHg
Flash Point:	99.7 °C
Hazard Symbols:	C
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	50.44000
LogP:	2.30500

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Specification

The 3-Furancarboxylic acid,5-methyl-2-(trifluoromethyl)-, with CAS registry number 17515-74-1, belongs to the following product categories: (1)Carboxylic Acids; (2)Furans, Benzofurans & Dihydrobenzofurans. It has the systematic name of 5-methyl-2-(trifluoromethyl)furan-3-carboxylic acid. And the chemical formula of this chemical is C₇H₅F₃O₃.

Physical properties of 3-Furancarboxylic acid,5-methyl-2-(trifluoromethyl)-: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): -0.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.93; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.44 Å²; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 35.28 cm³; (15)Molar Volume: 134.5 cm³; (16)Polarizability: 13.98×10^-24cm³; (17)Surface Tension: 31.2 dyne/cm; (18)Density: 1.442 g/cm³; (19)Flash Point: 99.7 °C; (20)Enthalpy of Vaporization: 50.53 kJ/mol; (21)Boiling Point: 241.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0197 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 3-Furancarboxylic acid,5-methyl-2-(trifluoromethyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(oc(c1)C)C(F)(F)F
(2)InChI: InChI=1/C7H5F3O3/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H,11,12)
(3)InChIKey: NURNFMNHTHXTDS-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C7H5F3O3/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H,11,12)
(5)Std. InChIKey: NURNFMNHTHXTDS-UHFFFAOYSA-N