CAS No.158429-66-4,(2-Methyl-4-carboxyphenyl)boronic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	158429-66-4
Name:	(2-Methyl-4-carboxyphenyl)boronic acid
Article Data:	3

Formula:	C₈H₉BO₄
Molecular Weight:	179.968
Synonyms:	4-Carboxy-2-methylphenylboronic acid;4-(Dihydroxyboranyl)-3-methylbenzoic acid;
Density:	1.34 g/cm³
Boiling Point:	409.2 °C at 760 mmHg
Flash Point:	201.3 °C
PSA:	77.76000
LogP:	-0.62700

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Specification

The (2-Methyl-4-carboxyphenyl)boronic acid, with the CAS registry number of 158429-66-4, is also known as 4-Carboxy-2-methylphenylboronic acid. This chemical's molecular formula is C₈H₉BO₄ and molecular weight is 179.96566. What's more, its systematic name is 4-(Dihydroxyboranyl)-3-methylbenzoic acid. In addition, it must be stored at room temperature.

Physical properties about (2-Methyl-4-carboxyphenyl)boronic acid are: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.92; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 77.76 Å²; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 44.18 cm³; (14)Molar Volume: 133.9 cm³; (15)Polarizability: 17.51×10^-24 cm³; (16)Surface Tension: 58.4 dyne/cm; (17)Density: 1.34 g/cm³; (18)Flash Point: 201.3 °C; (19)Enthalpy of Vaporization: 69.73 kJ/mol; (20)Boiling Point: 409.2 °C at 760 mmHg; (21)Vapour Pressure: 1.98E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1ccc(cc1C)C(O)=O
(2) InChI: InChI=1/C8H9BO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
(3) InChIKey: QIGSMEYLQVLGRY-UHFFFAOYAP