-
Name
3,5-BIS(TRIFLUOROMETHYL)MANDELIC ACID
- EINECS
- CAS No. 228107-82-2
- Density 1.581 g/cm3
- Solubility
- Melting Point
- Formula C10H6F6O3
- Boiling Point 262.5 °C at 760 mmHg
- Molecular Weight 288.14
- Flash Point 112.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3,5-BIS(TRIFLUOROMETHYL)MANDELIC ACID
- PSA 57.53000
- LogP 2.84220
Benzeneaceticacid, α-hydroxy-3,5-bis(trifluoromethyl)- Specification
The Benzeneaceticacid, α-hydroxy-3,5-bis(trifluoromethyl)-, with CAS registry number 228107-82-2, has the systematic name of [3,5-bis(trifluoromethyl)phenyl](hydroxy)acetic acid. Besides this, it is also called 3,5-Bis(trifluoromethyl)mandelic acid. And the chemical formula of this chemical formula of this chemical is C10H6F6O3.
Physical properties of Benzeneaceticacid, α-hydroxy-3,5-bis(trifluoromethyl)-: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.52; (4)ACD/LogD (pH 7.4): -1.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (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: 1.449; (14)Molar Refractivity: 48.86 cm3; (15)Molar Volume: 182.1 cm3; (16)Polarizability: 19.37×10-24cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 1.581 g/cm3; (19)Flash Point: 112.5 °C; (20)Enthalpy of Vaporization: 52.85 kJ/mol; (21)Boiling Point: 262.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00549 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(O)C(=O)O
(2)InChI: InChI=1/C10H6F6O3/c11-9(12,13)5-1-4(7(17)8(18)19)2-6(3-5)10(14,15)16/h1-3,7,17H,(H,18,19)
(3)InChIKey: ZVACZNUZAKRYHT-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C10H6F6O3/c11-9(12,13)5-1-4(7(17)8(18)19)2-6(3-5)10(14,15)16/h1-3,7,17H,(H,18,19)
(5)Std. InChIKey: ZVACZNUZAKRYHT-UHFFFAOYSA-N
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