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CAS No.: | 320-49-0 |
---|---|
Name: | 4-Bromo-3-(trifluoromethyl)phenol |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C7H4BrF3O |
Molecular Weight: | 241.007 |
Synonyms: | 2-Bromo-5-hydroxybenzotrifluoride;Phenol, 4-bromo-3-(trifluoromethyl)-;Jsp005943;MolPort-001-775-255;ZINC02384140;3-Trifluoromethyl-4-bromo phenol; |
EINECS: | 206-276-0 |
Density: | 1.752 g/cm3 |
Melting Point: | 44-46 °C |
Boiling Point: | 234.852 °C at 760 mmHg |
Flash Point: | 95.835 °C |
Hazard Symbols: | Xi |
PSA: | 20.23000 |
LogP: | 3.17350 |
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The 4-Bromo-3-(trifluoromethyl)phenol with CAS registry number of 320-49-0 is also known as Phenol, 4-bromo-3-(trifluoromethyl)-. The IUPAC name and product name are the same. It belongs to product categories of Phenol&Thiophenol&Mercaptan; Miscellaneous. In addition, the formula is C7H4BrF3O and the molecular weight is 241.01. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 4-Bromo-3-(trifluoromethyl)phenol are: (1)ACD/LogP: 4.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 492; (6)ACD/BCF (pH 7.4): 447; (7)ACD/KOC (pH 5.5): 2938; (8)ACD/KOC (pH 7.4): 2670; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.23Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 40.805 cm3; (15)Molar Volume: 137.559 cm3; (16)Polarizability: 16.176×10-24cm3; (17)Surface Tension: 33.117 dyne/cm; (18)Density: 1.752 g/cm3; (19)Flash Point: 95.835 °C; (20)Enthalpy of Vaporization: 49.075 kJ/mol; (21)Boiling Point: 234.852 °C at 760 mmHg; (22)Vapour Pressure: 0.034 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=C(C=C1O)C(F)(F)F)Br
2. InChI: InChI=1S/C7H4BrF3O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
3. InChIKey: VOWPIDJSINRFPZ-UHFFFAOYSA-N