9-Phenanthracenylboronic acid

Details:

1.Introduction of 68572-87-2

9-Phenanthracenylboronic acid has CAS registry number of 68572-87-2. It has synonyms of phenanthren-9-ylboronic acid, phenanthrene-9-boronic acid, rarechem ah pb 0056, boronic acid, 9-phenanthrenyl-, 9-phenanthreneboronic acid, 9-phenanthreneboronic acid (contains varying amounts of anhydride), phenanthreneboronicacid. And it belongs to product categories of boron compounds, blocks, boronicacids, electronic Chemicals, B (Classes of Boron Compounds), boronic acids.

2.Properties of 68572-87-2

ACD/LogP: 4.051
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 4.05
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 5.5): 704.86
ACD/BCF (pH 7.4): 656.72
ACD/KOC (pH 5.5): 3803.28
ACD/KOC (pH 7.4): 3543.54
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
Polar Surface Area: 40.46?²
Index of Refraction: 1.71
Molar Refractivity: 68.403 cm³
Molar Volume: 175.074 cm³
Polarizability: 27.117 10-24cm³
Surface Tension: 57.2190017700195 dyne/cm
Density: 1.268 g/cm³
Flash Point: 243.796 °C
Enthalpy of Vaporization: 78.353 kJ/mol
Boiling Point: 479.505 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C

3.Structure Descriptors of 68572-87-2

(1)InChI: InChI=1S/C14H11BO2/c16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,16-17H
(2)InChIKey: JCDAUYWOHOLVMH-UHFFFAOYSA-N
(3)Canonical SMILES : B(C1=CC2=CC=CC=C2C3=CC=CC=C13)(O)O

4.Safety Information of 68572-87-2

Hazard Codes: Xi
Risk Statements: 36/37/38
Safety Statements: 22-24/25-26
Hazard Note: Irritant
HazardClass: IRRITANT