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677741-96-7

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Basic Information
CAS No.: 677741-96-7
Name: 5-Chloro-2-fluoro-4-methoxyphenylboronic acid
Molecular Structure:
Molecular Structure of 677741-96-7 (5-Chloro-2-fluoro-4-methoxyphenylboronic acid)
Formula: C7H7BClFO3
Molecular Weight: 204.39
Synonyms: (5-Chloro-2-fluoro-4-methoxy-phenyl)boronic acid;
Density: 1.4 g/cm3
Boiling Point: 328.3 °C at 760 mmHg
Flash Point: 152.3 °C
PSA: 49.69000
LogP: 0.16750
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Specification

The 5-Chloro-2-fluoro-4-methoxyphenylboronic acid with CAS registry number of 677741-96-7 belongs to the class of Boronic Acid. The IUPAC name is (5-Chloro-2-fluoro-4-methoxy-phenyl)boronic acid. In addition, the formula is C7H7BClFO3 and the molecular weight is 204.39.

Physical properties about this chemical are: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 1.93 ; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 49.69 Å2; (9)Index of Refraction: 1.525; (10)Molar Refractivity: 44.59 cm3; (11)Molar Volume: 145.4 cm3; (12)Polarizability: 17.67 ×10-24cm3; (13)Surface Tension: 44 dyne/cm; (14)Density: 1.4 g/cm3; (15)Flash Point: 152.3 °C; (16)Enthalpy of Vaporization: 60.24 kJ/mol; (17)Boiling Point: 328.3 °C at 760 mmHg; (18)Vapour Pressure: 7.73E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(F)c(cc1Cl)B(O)O
(2)InChI: InChI=1/C7H7BClFO3/c1-13-7-3-6(10)4(8(11)12)2-5(7)9/h2-3,11-12H,1H3
(3)InChIKey: CUIYIOBADMFFLL-UHFFFAOYAB