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Name |
Boronic acid,B-(2,4,5-trimethylphenyl)- |
EINECS | N/A |
CAS No. | 352534-80-6 | Density | 1.05 g/cm3 |
PSA | 40.46000 | LogP | 0.29160 |
Solubility | N/A | Melting Point |
180-190 ºC |
Formula | C9H13BO2 | Boiling Point | 319.5 °C at 760 mmHg |
Molecular Weight | 164.012 | Flash Point | 147 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Boronicacid, (2,4,5-trimethylphenyl)- (9CI);[2,4,5-Trimethylphenyl]boronic acid; |
The Boronic acid,B-(2,4,5-trimethylphenyl)-, with the CAS registry number 352534-80-6, is also known as Boronic acid, (2,4,5-trimethylphenyl)- (9CI). It belongs to the product categories of Boronicacid; blocks; Aryl; Boronic Acids and Derivatives. This chemical's molecular formula is C9H13BO2 and molecular weight is 164.01. What's more, both its IUPAC name and systematic name are the same which is called (2,4,5-Trimethylphenyl)boronic acid.
Physical properties about Boronic acid,B-(2,4,5-trimethylphenyl)- are: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 106.33; (6)ACD/BCF (pH 7.4): 103.56; (7)ACD/KOC (pH 5.5): 982.34; (8)ACD/KOC (pH 7.4): 956.74; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 47.15 cm3; (15)Molar Volume: 155.2 cm3; (16)Polarizability: 18.69×10-24 cm3; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.05 g/cm3; (19)Flash Point: 147 °C; (20)Enthalpy of Vaporization: 59.23 kJ/mol; (21)Boiling Point: 319.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000141 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1c(cc(c(c1)C)C)C
(2) InChI: InChI=1/C9H13BO2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5,11-12H,1-3H3
(3) InChIKey: NNQHKSYWLLYOHI-UHFFFAOYAR