-
Name
Ethanone, 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)- (9CI)
- EINECS
- CAS No. 130408-89-8
- Article Data5
- CAS DataBase
- Density 1.41 g/cm3
- Solubility
- Melting Point 108-110 °C
- Formula C6H4F3NO
- Boiling Point 203.642 °C at 760 mmHg
- Molecular Weight 163.10
- Flash Point 76.96 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Ethanone, 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)- (9CI);3-Trifluoroacetylpyrrole;2,2,2-Trifluoro-1-(1H-pyrrol-3-yl)-1-ethanone;2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone;3-(Trifluoroacetyl)-1H-pyrrole
- PSA 32.86000
- LogP 1.75970
2,2,2-Trifluoro-1-(1H-pyrrol-3-yl)ethanone Specification
This chemical is called 2,2,2-Trifluoro-1-(1H-pyrrol-3-yl)ethanone, and it's also named as Ethanone,2,2,2-trifluoro-1-(1H-pyrrol-3-yl)-. With the molecular formula of C6H4F3NO, its molecular weight is 163.10. The CAS registry number of this chemical is 130408-89-8.
Other characteristics of the 2,2,2-Trifluoro-1-(1H-pyrrol-3-yl)ethanone can be summarised as followings: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.175; (4)ACD/LogD (pH 7.4): 1.175; (5)ACD/BCF (pH 5.5): 4.6; (6)ACD/BCF (pH 7.4): 4.6; (7)ACD/KOC (pH 5.5): 103.765; (8)ACD/KOC (pH 7.4): 103.765; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.86 Å2; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 31.171 cm3; (15)Molar Volume: 115.678 cm3; (16)Polarizability: 12.357×10-24cm3; (17)Surface Tension: 32.256 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 76.96 °C; (20)Enthalpy of Vaporization: 43.987 kJ/mol; (21)Boiling Point: 203.642 °C at 760 mmHg; (22)Vapour Pressure: 0.275 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: c1c[nH]cc1C(=O)C(F)(F)F
2.InChI: InChI=1/C6H4F3NO/c7-6(8,9)5(11)4-1-2-10-3-4/h1-3,10H
3.InChIKey: RJDXBZJGMUWDDH-UHFFFAOYAH
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