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Benzoic acid,4-borono-2-methoxy-, 1-methyl ester (603122-41-4)

Identification
Name:Benzoic acid,4-borono-2-methoxy-, 1-methyl ester
Synonyms:[3-Methoxy-4-(methoxycarbonyl)phenyl]boronicacid;[3-methoxy-4-(methoxycarbonyl)phenyl]boronic acid;benzoic acid, 4-borono-2-methoxy-, methyl ester;
CAS:603122-41-4
Molecular Formula: C9H11BO5
Molecular Weight: 209.99
InChI: InChI=1/C9H11BO5/c1-14-8-5-6(10(12)13)3-4-7(8)9(11)15-2/h3-5,12-13H,1-2H3
Molecular Structure: (C9H11BO5) [3-Methoxy-4-(methoxycarbonyl)phenyl]boronicacid;[3-methoxy-4-(methoxycarbonyl)phenyl]boronic acid;b...
Properties
Density:1.27 g/cm3
Refractive index:1.526
Specification:

The 3-Methoxy-4-methoxycarbonylphenylboronic acid, with the CAS registry number 603122-41-4, is also called benzoic acid, 4-borono-2-methoxy-, methyl ester. It belongs to the following product categories: Aryl; Organoborons; Boronic acid. And the molecular formula of the chemical is C9H11BO5.

The characteristics of 3-Methoxy-4-methoxycarbonylphenylboronic acid are as followings: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 137; (8)ACD/KOC (pH 7.4): 55; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 75.99 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 50.766 cm3; (15)Molar Volume: 165.356 cm3; (16)Polarizability: 20.125×10-24cm3; (17)Surface Tension: 47.536 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 194.125 °C; (20)Enthalpy of Vaporization: 68.318 kJ/mol; (21)Boiling Point: 397.374 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1cc(ccc1C(=O)OC)B(O)O
(2)InChI: InChI=1/C9H11BO5/c1-14-8-5-6(10(12)13)3-4-7(8)9(11)15-2/h3-5,12-13H,1-2H3
(3)InChIKey: YCXPWNGIPLGCOJ-UHFFFAOYAR

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