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Boronic acid,B-(2,3-difluoro-6-methoxyphenyl)-

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Name

Boronic acid,B-(2,3-difluoro-6-methoxyphenyl)-

EINECS N/A
CAS No. 957061-21-1 Density 1.35 g/cm3
PSA 49.69000 LogP -0.34680
Solubility N/A Melting Point N/A
Formula C7H7BF2O3 Boiling Point 322.4 °C at 760 mmHg
Molecular Weight 187.939 Flash Point 148.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 957061-21-1 (2,3-Difluoro-6-methoxyphenylboronic acid) Hazard Symbols N/A
Synonyms

2-Borono-3,4-difluoroanisole

 

Boronic acid,B-(2,3-difluoro-6-methoxyphenyl)- Specification

The Boronic acid,B-(2,3-difluoro-6-methoxyphenyl)- is an organic compound with the formula C7H7BF2O3. The systematic name of this chemical is (2,3-difluoro-6-methoxyphenyl)boronic acid. With the CAS registry number 957061-21-1, it is also named as 2,3-Difluoro-6-methoxybenzeneboronic acid. The product's categories are Blocks; Boronic Acids; Fluorinated; Organoborons; Aryl.

The other characteristics of Boronic acid,B-(2,3-difluoro-6-methoxyphenyl)- can be summarized as: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 10.28; (6)ACD/BCF (pH 7.4): 4.71; (7)ACD/KOC (pH 5.5): 183.67; (8)ACD/KOC (pH 7.4): 84.26; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 39.87 cm3; (15)Molar Volume: 139.1 cm3; (16)Polarizability: 15.8×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 148.8 °C; (20)Enthalpy of Vaporization: 59.57 kJ/mol; (21)Boiling Point: 322.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000115 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:Fc1ccc(OC)c(B(O)O)c1F
2. InChI:InChI=1/C7H7BF2O3/c1-13-5-3-2-4(9)7(10)6(5)8(11)12/h2-3,11-12H,1H3
3. InChIKey:IWTBPDRQHIEPBQ-UHFFFAOYAN
4. Std. InChI:InChI=1S/C7H7BF2O3/c1-13-5-3-2-4(9)7(10)6(5)8(11)12/h2-3,11-12H,1H3
5. Std. InChIKey:IWTBPDRQHIEPBQ-UHFFFAOYSA-N

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