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133997-05-4

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Basic Information
CAS No.: 133997-05-4
Name: 4-(N-OCTYL)BENZENEBORONIC ACID
Article Data: 6
Molecular Structure:
Molecular Structure of 133997-05-4 (4-(N-OCTYL)BENZENEBORONIC ACID)
Formula: C14H23BO2
Molecular Weight: 234.146
Synonyms: Boronicacid, (4-octylphenyl)- (9CI);4-Octylphenylboronic acid;
Density: 0.98g/cm3
Boiling Point: 371.2 °C at 760 mmHg
Flash Point: 178.3 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 40.46000
LogP: 2.26940
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Specification

The Boronic acid,B-(4-octylphenyl)-, with CAS registry number 133997-05-4, has the systematic name of (4-octylphenyl)boronic acid. Besides this, it is also called 4-(N-Octyl)benzeneboronic acid. Its molecular weight is 234.14. And the chemical formula of this chemical is C14H23BO2.

Physical properties of Boronic acid,B-(4-octylphenyl)-: (1)ACD/LogP: 5.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.77; (4)ACD/LogD (pH 7.4): 5.75; (5)ACD/BCF (pH 5.5): 14256.96; (6)ACD/BCF (pH 7.4): 13616.09; (7)ACD/KOC (pH 5.5): 32731.54; (8)ACD/KOC (pH 7.4): 31260.2; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 70.32 cm3; (15)Molar Volume: 238 cm3; (16)Polarizability: 27.88×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: 178.3 °C; (20)Enthalpy of Vaporization: 65.22 kJ/mol; (21)Boiling Point: 371.2 °C at 760 mmHg; (22)Vapour Pressure: 3.62E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1ccc(cc1)CCCCCCCC
(2)InChI: InChI=1/C14H23BO2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12,16-17H,2-8H2,1H3
(3)InChIKey: HUKDAABRKOWPNA-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C14H23BO2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12,16-17H,2-8H2,1H3
(5)Std. InChIKey: HUKDAABRKOWPNA-UHFFFAOYSA-N