2-Phenanthrenol (605-55-0)

The 2-Phenanthrol, with the CAS registry number 605-55-0 and EINECS registry number 210-091-0, has the systematic name and IUPAC name of phenanthren-2-ol. It belongs to the following product categories: Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. And the molecular formula of the chemical is C₁₄H₁₀O.

The characteristics of 2-Phenanthrol are as followings: (1)ACD/LogP: 3.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.94; (4)ACD/LogD (pH 7.4): 3.94; (5)ACD/BCF (pH 5.5): 584.67; (6)ACD/BCF (pH 7.4): 580.8; (7)ACD/KOC (pH 5.5): 3327.74; (8)ACD/KOC (pH 7.4): 3305.69; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.753; (14)Molar Refractivity: 63.81 cm³; (15)Molar Volume: 156 cm³; (16)Polarizability: 25.3×10^-24cm³; (17)Surface Tension: 57.5 dyne/cm; (18)Density: 1.244 g/cm³; (19)Flash Point: 197.7 °C; (20)Enthalpy of Vaporization: 68.15 kJ/mol; (21)Boiling Point: 404.5 °C at 760 mmHg; (22)Vapour Pressure: 4.02E-07 mmHg at 25°C.

Preparation of 2-Phenanthrol: This chemical can be prepared by (3t-methoxy-1-methylene-allyloxy)-trimethyl-silane and 1-nitro-naphthalene. The reaction will need reagent Cycloaddition, and the menstruum CH₂Cl₂. The reaction time is 50 hours with the temperature of 40°C, and the yield is about 76%. 

Uses of 2-Phenanthrol: It can be used to produce 1-Nitroso-[2]phenanthrol. This reaction will need reagent NaOH, sodium nitrite and acetic acid, and the menstruum H₂O. The reaction time is 1 hour, and the yield is about 98%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc3cc2c(c1ccccc1cc2)cc3
(2)InChI: InChI=1/C14H10O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15H
(3)InChIKey: YPWLZGITFNGGKW-UHFFFAOYAV