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Boronic acid,B-[2-chloro-3-(trifluoromethyl)phenyl]-

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Name

Boronic acid,B-[2-chloro-3-(trifluoromethyl)phenyl]-

EINECS N/A
CAS No. 957061-11-9 Density 1.49 g/cm3
PSA 40.46000 LogP 1.03860
Solubility N/A Melting Point N/A
Formula C7H5BClF3O2 Boiling Point 313.5 °C at 760 mmHg
Molecular Weight 224.375 Flash Point 143.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 957061-11-9 (2-Chloro-3-trifluoromethylphenylboronic acid) Hazard Symbols N/A
Synonyms

[2-Chloro-3-trifluoromethylphenyl]boronicacid;

 

Boronic acid,B-[2-chloro-3-(trifluoromethyl)phenyl]- Specification

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

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