Basic information
- Name:
(2-Methyl-4-carboxyphenyl)boronic acid
- CAS No.:
158429-66-4
- Molecular Structure:
- Formula:
- C8H9BO4
- Molecular Weight:
- 179.96566
- 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
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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
