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Boronic acid,B-(2-methoxy-5-methylphenyl)- (127972-00-3)

Identification
Name:Boronic acid,B-(2-methoxy-5-methylphenyl)-
Synonyms:Boronicacid, (2-methoxy-5-methylphenyl)- (9CI);(2-Methoxy-5-methylphenyl)boronic acid;
CAS:127972-00-3
Molecular Formula: C8H11BO3
Molecular Weight: 165.98
InChI: InChI=1/C8H11BO3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5,10-11H,1-2H3
Molecular Structure: (C8H11BO3) Boronicacid, (2-methoxy-5-methylphenyl)- (9CI);(2-Methoxy-5-methylphenyl)boronic acid;
Properties
Density:1.14 g/cm3
Refractive index:1.52
Specification:

The IUPAC name of 2-Methoxy-5-methylphenylboronic acid is (2-Methoxy-5-methylphenyl)boronic acid. With the CAS registry number 127972-00-3, it is also named as Boronic acid,B-(2-methoxy-5-methylphenyl)-. The product's categories are Blocks; BoronicAcids; Substituted Boronic Acids; Heterocyclic Compounds; Alkoxy; Aryl; Organoborons; Boronic Acids; Boronic Acids and Derivatives; Boronic Acids. In addition, its molecular formula is C8H11BO3 and molecular weight is 165.98.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 18.32; (6)ACD/BCF (pH 7.4): 17.35; (7)ACD/KOC (pH 5.5): 278.93; (8)ACD/KOC (pH 7.4): 264.25; (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: 1.52; (14)Molar Refractivity: 44.27 cm3; (15)Molar Volume: 145.5 cm3; (16)Polarizability: 17.55×10-24cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 160.7 °C; (20)Melting Point: 92-97 °C; (21)Enthalpy of Vaporization: 61.82 kJ/mol; (22)Boiling Point: 342 °C at 760 mmHg; (23)Vapour Pressure: 2.97E-05 mmHg at 25 °C.

Uses of 2-Methoxy-5-methylphenylboronic acid: it can react with 6-Bromo-3-methoxy-2-nitro-benzoic acid methyl ester to get 4,2'-Dimethoxy-5'-methyl-3-nitro-biphenyl-2-carboxylic acid methyl ester.



This reaction needs Et3N, Pd(OAc)2/PPh3 and Dimethylformamide at temperature of 100 °C. The reaction time is 3 hours. The yield is 43 %.

When you are using this chemical, please be cautious about it as the following: 2-Methoxy-5-methylphenylboronic acid is irritating to eyes, respiratory system and skin. Please wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O(c1ccc(cc1B(O)O)C)C
(2)InChI:InChI=1/C8H11BO3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5,10-11H,1-2H3
(3)InChIKey:CSVKZOZMPSRLTC-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C8H11BO3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5,10-11H,1-2H3
(5)Std. InChIKey:CSVKZOZMPSRLTC-UHFFFAOYSA-N

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