CAS No.380499-66-1,4-[5-(4-DIMETHYLAMINOPHENYL)OXAZOL-2-YL]BENZENEBORONIC ACID 97 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	380499-66-1
Name:	4-[5-(4-DIMETHYLAMINOPHENYL)OXAZOL-2-YL]BENZENEBORONIC ACID 97

Formula:	C₁₇H₁₇BN₂O₃
Molecular Weight:	308.145
Synonyms:	5-(4-Dimethylaminophenyl)-2-(4-boronophenyl)oxazole;(4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}phenyl)boronic acid;
Density:	1.28 g/cm³
Boiling Point:	544.2 °C at 760 mmHg
Flash Point:	282.9 °C
Hazard Symbols:	Xi
PSA:	69.73000
LogP:	1.75440

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Specification

The Boronic acid, [4-[5-[4-(dimethylamino)phenyl]-2-oxazolyl]phenyl]-(9CI), with the CAS registry number 380499-66-1, is also known as 5-(4-Dimethylaminophenyl)-2-(4-boronophenyl)oxazole. It belongs to the product categories of blocks; BoronicAcids; Oxazoles. This chemical's molecular formula is C₁₇H₁₇BN₂O₃ and molecular weight is 308.14. What's more, its systematic name is (4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}phenyl)boronic acid.

Physical properties of Boronic acid, [4-[5-[4-(dimethylamino)phenyl]-2-oxazolyl]phenyl]-(9CI) are: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.9; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 540.29; (6)ACD/BCF (pH 7.4): 438.06; (7)ACD/KOC (pH 5.5): 3133.18; (8)ACD/KOC (pH 7.4): 2540.33; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 47.73 Å²; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 86.11 cm³; (15)Molar Volume: 239.9 cm³; (16)Polarizability: 34.13×10^-24 cm³; (17)Surface Tension: 61.2 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 282.9 °C; (20)Enthalpy of Vaporization: 86.59 kJ/mol; (21)Boiling Point: 544.2 °C at 760 mmHg; (22)Vapour Pressure: 1.12E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: n1cc(oc1c2ccc(B(O)O)cc2)c3ccc(N(C)C)cc3
(2)InChI: InChI=1/C17H17BN2O3/c1-20(2)15-9-5-12(6-10-15)16-11-19-17(23-16)13-3-7-14(8-4-13)18(21)22/h3-11,21-22H,1-2H3
(3)InChIKey: VONPEMBRCXBCNJ-UHFFFAOYAC