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CAS No.: | 851756-54-2 |
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Name: | 2,6-Dichloro-3-methylphenylboronic acid |
Molecular Structure: | |
Formula: | C7H7BCl2O2 |
Molecular Weight: | 204.848 |
Synonyms: | Boronicacid, (2,6-dichloro-3-methylphenyl)- (9CI);2,6-Dichloro-3-methylphenylboronic acid;2,6-Dichloro-3-methylbenzeneboronic acid; |
Density: | 1.4 g/cm3 |
Boiling Point: | 363.6 °C at 760 mmHg |
Flash Point: | 173.7 °C |
PSA: | 40.46000 |
LogP: | 0.98160 |
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The systematic name of Boronic acid,B-(2,6-dichloro-3-methylphenyl)- is (2,6-dichloro-3-methyl-phenyl)boronic acid. With the CAS registry number 851756-54-2, it is also named as 2,6-Dichloro-3-methylbenzeneboronic acid. The product's categories are Blocks; BoronicAcids; Aryl; Organoborons. In addition, its molecular formula is C7H7BCl2O2 and its molecular weight is 204.8463.
The other characteristics of Boronic acid,B-(2,6-dichloro-3-methylphenyl)- can be summarized as: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 3.16; (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: 1.567; (10)Molar Refractivity: 47.56 cm3; (11)Molar Volume: 145.5 cm3; (12)Polarizability: 18.85×10-24cm3; (13)Surface Tension: 48.6 dyne/cm; (14)Density: 1.4 g/cm3; (15)Flash Point: 173.7 °C; (16)Enthalpy of Vaporization: 64.32 kJ/mol; (17)Boiling Point: 363.6 °C at 760 mmHg; (18)Vapour Pressure: 6.35E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1c(ccc(c1Cl)C)Cl)(O)O
(2)InChI: InChI=1/C7H7BCl2O2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
(3)InChIKey: QRWVEDFFDGYSPO-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H7BCl2O2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
(5)Std. InChIKey: QRWVEDFFDGYSPO-UHFFFAOYSA-N