Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
(2-Methyl-4-carboxyphenyl)boronic acid |
EINECS | N/A |
CAS No. | 158429-66-4 | Density | 1.34 g/cm3 |
PSA | 77.76000 | LogP | -0.62700 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H9BO4 | Boiling Point | 409.2 °C at 760 mmHg |
Molecular Weight | 179.968 | Flash Point | 201.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Carboxy-2-methylphenylboronic acid;4-(Dihydroxyboranyl)-3-methylbenzoic acid; |
Article Data | 3 |
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