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258346-69-9

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Basic Information
CAS No.: 258346-69-9
Name: 1-(4-TRIFLUOROMETHYLPHENYL)BUTANE-1,3-DIONE
Article Data: 11
Molecular Structure:
Molecular Structure of 258346-69-9 (1-(4-TRIFLUOROMETHYLPHENYL)BUTANE-1,3-DIONE)
Formula: C11H9F3O2
Molecular Weight: 230.186
Synonyms: 1-(4-Trifluoromethylphenyl)butane-1,3-dione;1-[4-(Trifluoromethyl)phenyl]butane-1,3-dione;
Density: 1.247 g/cm3
Boiling Point: 287.669 °C at 760 mmHg
Flash Point: 101.294 °C
PSA: 34.14000
LogP: 2.86720
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Specification

The 1,3-Butanedione,1-[4-(trifluoromethyl)phenyl]-, with the CAS registry number 258346-69-9, is also known as 1-(4-Trifluoromethylphenyl)butane-1,3-dione. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C11H9F3O2 and molecular weight is 230.18. What's more, its systematic name is 1-[4-(Trifluoromethyl)phenyl]butane-1,3-dione.

Physical properties of 1,3-Butanedione,1-[4-(trifluoromethyl)phenyl]- are: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 263; (6)ACD/BCF (pH 7.4): 205; (7)ACD/KOC (pH 5.5): 1876; (8)ACD/KOC (pH 7.4): 1460; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 50.556 cm3; (15)Molar Volume: 184.608 cm3; (16)Polarizability: 20.042×10-24 cm3; (17)Surface Tension: 30.63 dyne/cm; (18)Density: 1.247 g/cm3; (19)Flash Point: 101.294 °C; (20)Enthalpy of Vaporization: 52.686 kJ/mol; (21)Boiling Point: 287.669 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(=O)C1=CC=C(C=C1)C(F)(F)F
(2)InChI: InChI=1S/C11H9F3O2/c1-7(15)6-10(16)8-2-4-9(5-3-8)11(12,13)14/h2-5H,6H2,1H3
(3)InChIKey: DLIOGFQTFUVFFB-UHFFFAOYSA-N