Basic information
- Name:
Benzenemethanol,2-bromo-5-(trifluoromethyl)-
- Superlist Name:
- 2-Bromo-5-(trifluoromethyl)benzyl alcohol
- CAS No.:
869725-53-1
- Molecular Structure:
- Formula:
- C8H6BrF3O
- Molecular Weight:
- 255.03
- Synonyms:
- (2-Bromo-5-(trifluoromethyl)phenyl)methanol;2-Bromo-5-trifluoromethylbenzyl alcohol;
- Density:
- 1.667 g/cm3
- Melting Point:
- 69-71°C
- Boiling Point:
- 262.6 °C at 760 mmHg
- Flash Point:
- 112.6 °C
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Specification
The 2-Bromo-5-(trifluoromethyl)benzyl alcohol is an organic compound with the formula C8H6BrF3O. The IUPAC name of this chemical is [2-bromo-5-(trifluoromethyl)phenyl]methanol. With the CAS registry number 869725-53-1, it is also named as Benzenemethanol, 2-bromo-5-(trifluoromethyl)-. It is used as pharmaceutical intermediate.
The other characteristics of 2-Bromo-5-(trifluoromethyl)benzyl alcohol can be summarized as: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.39; (6)ACD/BCF (pH 7.4): 24.39; (7)ACD/KOC (pH 5.5): 342.48; (8)ACD/KOC (pH 7.4): 342.48; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.505; (13)Molar Refractivity: 45.37 cm3; (14)Molar Volume: 152.9 cm3; (15)Polarizability: 17.98×10-24 cm3; (16)Surface Tension: 33.7 dyne/cm; (17)Enthalpy of Vaporization: 52.86 kJ/mol; (18)Vapour Pressure: 0.00545 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 253.955412; (21)MonoIsotopic Mass: 253.955412; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 13; (24)Complexity: 171.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccc(cc1CO)C(F)(F)F
2. InChI:InChI=1/C8H6BrF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3,13H,4H2
3. InChIKey:RXASTJJSPATSHH-UHFFFAOYAG
4. Std. InChI:InChI=1S/C8H6BrF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3,13H,4H2
5. Std. InChIKey:RXASTJJSPATSHH-UHFFFAOYSA-N
