Boronic acid,B-[4-(octyloxy)phenyl]- supplier

Name
4-(N-OCTYLOXY)BENZENEBORONIC ACID
EINECS
CAS No. 121554-09-4
Article Data13
CAS DataBase
Density 1.02 g/cm³
Solubility
Melting Point 88-90℃
Formula C₁₄H₂₃BO₃
Boiling Point 395.2 °C at 760 mmHg
Molecular Weight 250.146
Flash Point 192.8 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms Boronicacid, [4-(octyloxy)phenyl]- (9CI);4-Octyloxybenzene boronic acid;4-Octyloxyphenylboronic acid;[4-(octyloxy)phenyl]boronic acid;boronic acid, B-[4-(octyloxy)phenyl]-;
PSA 49.69000
LogP 2.10570

Boronic acid,B-[4-(octyloxy)phenyl]- Specification

The Boronic acid,B-[4-(octyloxy)phenyl]-, with the CAS registry number 121554-09-4, has the systematic name of [4-(octyloxy)phenyl]boronic acid. It belongs to the product categories of Blocks and Boronic Acids. And the molecular formula of the chemical is C₁₄H₂₃BO₃.

The characteristics of Boronic acid,B-[4-(octyloxy)phenyl]- are as followings: (1)ACD/LogP: 5.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.22; (4)ACD/LogD (pH 7.4): 5.2; (5)ACD/BCF (pH 5.5): 5496.02; (6)ACD/BCF (pH 7.4): 5248.26; (7)ACD/KOC (pH 5.5): 16544.16; (8)ACD/KOC (pH 7.4): 15798.33; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 72.07 cm³; (15)Molar Volume: 244.2 cm³; (16)Polarizability: 28.57×10^-24cm³; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.02 g/cm³; (19)Flash Point: 192.8 °C; (20)Enthalpy of Vaporization: 68.06 kJ/mol; (21)Boiling Point: 395.2 °C at 760 mmHg; (22)Vapour Pressure: 5.92E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c1ccc(cc1)B(O)O)CCCCCCCC
(2)InChI: InChI=1/C14H23BO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11,16-17H,2-7,12H2,1H3
(3)InChIKey: WABZSVITXOJJKH-UHFFFAOYAL

Product Name

4-(N-OCTYLOXY)BENZENEBORONIC ACID

Boronic acid,B-[4-(octyloxy)phenyl]- Specification

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