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CAS No.: | 957061-11-9 |
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Name: | 2-Chloro-3-trifluoromethylphenylboronic acid |
Molecular Structure: | |
Formula: | C7H5BClF3O2 |
Molecular Weight: | 224.375 |
Synonyms: | [2-Chloro-3-trifluoromethylphenyl]boronicacid; |
Density: | 1.49 g/cm3 |
Boiling Point: | 313.5 °C at 760 mmHg |
Flash Point: | 143.4 °C |
PSA: | 40.46000 |
LogP: | 1.03860 |
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The systematic name of Boronic acid,B-[2-chloro-3-(trifluoromethyl)phenyl]- is [2-chloro-3-(trifluoromethyl)phenyl]boronic acid. With the CAS registry number 957061-11-9, it is also named as 2-Chloro-3-(trifluoromethyl)benzeneboronic acid. The product's categories are Blocks; Boronic Acids; Aryl; Organoborons.
The other characteristics of Boronic acid,B-[2-chloro-3-(trifluoromethyl)phenyl]- can be summarized as: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 2.52; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 40.46 Å2; (9)Index of Refraction: 1.484; (10)Molar Refractivity: 43.1 cm3; (11)Molar Volume: 150.4 cm3; (12)Polarizability: 17.08×10-24 cm3; (13)Surface Tension: 36.9 dyne/cm; (14)Density: 1.49 g/cm3; (15)Flash Point: 143.4 °C; (16)Enthalpy of Vaporization: 58.56 kJ/mol; (17)Boiling Point: 313.5 °C at 760 mmHg; (18)Vapour Pressure: 0.00021 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:B(c1cccc(c1Cl)C(F)(F)F)(O)O
2. InChI:InChI=1/C7H5BClF3O2/c9-6-4(7(10,11)12)2-1-3-5(6)8(13)14/h1-3,13-14H
3. InChIKey:NEHJDQKHVZYUAA-UHFFFAOYAM
4. Std. InChI:InChI=1S/C7H5BClF3O2/c9-6-4(7(10,11)12)2-1-3-5(6)8(13)14/h1-3,13-14H
5. Std. InChIKey:NEHJDQKHVZYUAA-UHFFFAOYSA-N