2-(N,N-DIMETHYLAMINOMETHYL)PHENYLBORONIC ACID

The IUPAC name of Boronicacid, B-[2-[(dimethylamino)methyl]phenyl]- is [2-(dimethylaminomethyl)phenyl]boronic acid. With the CAS registry number 85107-53-5, it is also named as 2-(N,N-Dimethylaminomethyl)phenylboronic acid. The product's categories are Amino; Aryl; Organoborons; Boronic Acids. Besides, it is beige powder, which shuold be stored at 0-6 °C. In addition, its molecular formula is C₉H₁₄BNO₂ and its molecular weight is 179.02.

The other characteristics of Boronicacid, B-[2-[(dimethylamino)methyl]phenyl]- can be summarized as: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.45; (4)ACD/LogD (pH 7.4): 0.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 7.05; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 21.7 Å²; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 51.05 cm³; (15)Molar Volume: 162.7 cm³; (16)Polarizability: 20.23×10^-24cm³; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.09 g/cm³; (19)Flash Point: 140.7 °C; (20)Enthalpy of Vaporization: 58.05 kJ/mol; (21)Boiling Point: 309.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000282 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: OB(O)c1ccccc1CN(C)C
(2)InChI: InChI=1/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3
(3)InChIKey: VUDCTLOJEPCNRS-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3
(5)Std. InChIKey: VUDCTLOJEPCNRS-UHFFFAOYSA-N