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CAS No.: | 1548-61-4 |
---|---|
Name: | 4-Nitro-2-trifluoromethylphenol |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C7H4F3NO3 |
Molecular Weight: | 207.109 |
Synonyms: | 2-Trifluoromethyl-4-nitrophenol;o-Cresol, a,a,a-trifluoro-4-nitro- (7CI,8CI);4-Nitro-2-(trifluoromethyl)phenol;a,a,a-Trifluoro-4-nitro-o-cresol; |
Density: | 1.554 g/cm3 |
Melting Point: | 105-107 °C |
Boiling Point: | 259 °C at 760 mmHg |
Flash Point: | 110.4 °C |
Appearance: | white like or light brown crystalline powder |
PSA: | 66.05000 |
LogP: | 2.84240 |
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The Phenol,4-nitro-2-(trifluoromethyl)-, with the CAS registry number 1548-61-4, is also known as 2-Trifluoromethyl-4-nitrophenol. This chemical's molecular formula is C7H4F3NO3 and molecular weight is 207.11. What's more, its systematic name is 4-Nitro-2-(trifluoromethyl)phenol.
Physical properties of Phenol,4-nitro-2-(trifluoromethyl)- are: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 32.76; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 319.8; (8)ACD/KOC (pH 7.4): 6.97; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 39.65 cm3; (15)Molar Volume: 133.2 cm3; (16)Polarizability: 15.72×10-24 cm3; (17)Surface Tension: 39.9 dyne/cm; (18)Density: 1.554 g/cm3; (19)Flash Point: 110.4 °C; (20)Enthalpy of Vaporization: 51.67 kJ/mol; (21)Boiling Point: 259 °C at 760 mmHg; (22)Vapour Pressure: 0.00822 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)O
(2)InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(11(13)14)1-2-6(5)12/h1-3,12H
(3)InChIKey: GWGZFNRFNIXCGH-UHFFFAOYSA-N