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CAS No.: | 6641-59-4 |
---|---|
Name: | 3-(3-TRIFLUOROMETHYL-PHENOXY)-BENZOIC ACID |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C14H9F3O3 |
Molecular Weight: | 282.219 |
Synonyms: | 2-[3-(Trifluoromethyl)phenoxy]benzoicacid;NSC 47655; |
Density: | 1.369 g/cm3 |
Boiling Point: | 344.8 °C at 760 mmHg |
Flash Point: | 162.3 °C |
PSA: | 46.53000 |
LogP: | 4.19590 |
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The Benzoic acid, 2-[3-(trifluoromethyl)phenoxy]-, with the CAS registry number 6641-59-4, is also known as NSC 47655. This chemical's molecular formula is C14H9F3O3 and molecular weight is 282.21. What's more, its IUPAC name is 2-[3-(Trifluoromethyl)phenoxy]benzoic acid.
Physical properties about Benzoic acid, 2-[3-(trifluoromethyl)phenoxy]- are: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.55; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 64.6 cm3; (15)Molar Volume: 206 cm3; (16)Polarizability: 25.61×10-24 cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.369 g/cm3; (19)Flash Point: 162.3 °C; (20)Enthalpy of Vaporization: 62.14 kJ/mol; (21)Boiling Point: 344.8 °C at 760 mmHg; (22)Vapour Pressure: 2.45E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c2cc(Oc1ccccc1C(=O)O)ccc2
(2) InChI: InChI=1/C14H9F3O3/c15-14(16,17)9-4-3-5-10(8-9)20-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)
(3) InChIKey: XIFJQCRCHLSUSL-UHFFFAOYAK