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2-Methoxy-5-methylphenylboronic acid

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Name

2-Methoxy-5-methylphenylboronic acid

EINECS N/A
CAS No. 127972-00-3 Density 1.14 g/cm3
PSA 49.69000 LogP -0.31660
Solubility N/A Melting Point 92-97 °C(lit.)
Formula C8H11BO3 Boiling Point 342.026 °C at 760 mmHg
Molecular Weight 165.985 Flash Point 160.652 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 127972-00-3 (2-Methoxy-5-methylphenylboronic acid) Hazard Symbols IrritantXi
Synonyms

Boronicacid, (2-methoxy-5-methylphenyl)- (9CI);(2-Methoxy-5-methylphenyl)boronic acid;

Article Data 10

2-Methoxy-5-methylphenylboronic acid 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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