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182344-29-2

Basic Information
CAS No.: 182344-29-2
Name: Boronic acid,(4'-ethoxy[1,1'-biphenyl]-4-yl)- (9CI)
Article Data: 1
Cas Database
Molecular Structure:
Molecular Structure of 182344-29-2 (Boronic acid,(4'-ethoxy[1,1'-biphenyl]-4-yl)- (9CI))
Formula: C14H15BO3
Molecular Weight: 242.082
Synonyms: 4-Ethoxybiphenyl-4'-boronic acid;
EINECS: N/A
Density: 1.17 g/cm3
Melting Point: 259-264 °C
Boiling Point: 428.2 °C at 760 mmHg
Flash Point: 212.8 °C
Solubility: N/A
Appearance: solid
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 49.69000
LogP: 1.43210
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Specification

The IUPAC name of 4-Ethoxybiphenyl-4'-boronic acid is [4-(4-ethoxyphenyl)phenyl]boronic acid. With the CAS registry number 182344-29-2, it is also named as Boronic acid,(4'-ethoxy[1,1'-biphenyl]-4-yl)-. The product's categories are Blocks; Boronic Acids; Aryl; Boronic Acids; Boronic Acids and Derivatives. Besides, it is solid, which should be stored in closed containers in a cool, dry warehouse. In addition, its molecular formula is C14H15BO3 and molecular weight is 242.08.

The other characteristics of 4-Ethoxybiphenyl-4'-boronic acid can be summarized as: (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.69; (4)ACD/LogD (pH 7.4): 3.67; (5)ACD/BCF (pH 5.5): 377.27; (6)ACD/BCF (pH 7.4): 356.55; (7)ACD/KOC (pH 5.5): 2431.55; (8)ACD/KOC (pH 7.4): 2297.97; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 68.99 cm3; (15)Molar Volume: 205.5 cm3; (16)Polarizability: 27.34×10-24cm3; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 212.8 °C; (20)Melting point: 259-264 °C; (21)Enthalpy of Vaporization: 72.03 kJ/mol; (22)Boiling Point: 428.2 °C at 760 mmHg; (23)Vapour Pressure: 4.27E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O(c1ccc(cc1)c2ccc(B(O)O)cc2)CC
(2)InChI: InChI=1/C14H15BO3/c1-2-18-14-9-5-12(6-10-14)11-3-7-13(8-4-11)15(16)17/h3-10,16-17H,2H2,1H3
(3)InChIKey: ZFFXATWYKJBSCC-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C14H15BO3/c1-2-18-14-9-5-12(6-10-14)11-3-7-13(8-4-11)15(16)17/h3-10,16-17H,2H2,1H3
(5)Std. InChIKey: ZFFXATWYKJBSCC-UHFFFAOYSA-N