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| CAS No.: | 819849-22-4 |
|---|---|
| Name: | 3-((dimethylamino)methyl)phenylboronic acid |
| Molecular Structure: | |
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| Formula: | C9H14BNO2 |
| Molecular Weight: | 179.027 |
| Synonyms: | [3-[(N,N-Dimethylamino)methyl]phenyl]boronic acid;3-((Dimethylamino)methyl)benzeneboronic acid;Boronic acid, B-[3-[(dimethylamino)methyl]phenyl]-; |
| Density: | 1.09 g/cm3 |
| Boiling Point: | 309.6 °C at 760 mmHg |
| Flash Point: | 141 °C |
| PSA: | 43.70000 |
| LogP: | -0.57200 |
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Specification
The 3-[(Dimethylamino)methyl]phenylboronic acid, with the CAS registry number 819849-22-4, is also known as Boronic acid, B-[3-[(dimethylamino)methyl]phenyl]-. This chemical's molecular formula is C9H14BNO2 and molecular weight is 179.02. What's more, its systematic name is {3-[(Dimethylamino)methyl]phenyl}boronic acid.
Physical properties about 3-[(Dimethylamino)methyl]phenylboronic acid are: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.19; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 8.86; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 43.7 Å2; (12)Index of Refraction: 1.539; (13)Molar Refractivity: 51.05 cm3; (14)Molar Volume: 162.7 cm3; (15)Polarizability: 20.23×10-24 cm3; (16)Surface Tension: 42.8 dyne/cm; (17)Density: 1.09 g/cm3; (18)Flash Point: 141 °C; (19)Enthalpy of Vaporization: 58.11 kJ/mol; (20)Boiling Point: 309.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000273 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CN(C)Cc1cccc(c1)B(O)O
(2) InChI: InChI=1/C9H14BNO2/c1-11(2)7-8-4-3-5-9(6-8)10(12)13/h3-6,12-13H,7H2,1-2H3
(3) InChIKey: OFYQEYPITRRCBP-UHFFFAOYAK