The [1,1'-Biphenyl]-4-methanol,α-phenyl-, with the CAS registry number 7598-80-3 and EINECS registry number 231-506-1, has the systematic name of biphenyl-4-yl(phenyl)methanol. It is also called α-Phenyl(1,1'-biphenyl)-4-methanol. And the molecular formula of the chemical is C19H16O.
The characteristics of [1,1'-Biphenyl]-4-methanol,α-phenyl- are as followings: (1)ACD/LogP: 4.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.5; (4)ACD/LogD (pH 7.4): 4.5; (5)ACD/BCF (pH 5.5): 1544.98; (6)ACD/BCF (pH 7.4): 1544.98; (7)ACD/KOC (pH 5.5): 6671.6; (8)ACD/KOC (pH 7.4): 6671.59; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 81.69 cm3; (15)Molar Volume: 232.3 cm3; (16)Polarizability: 32.38×10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 180.6 °C; (20)Enthalpy of Vaporization: 72.93 kJ/mol; (21)Boiling Point: 435.6 °C at 760 mmHg; (22)Vapour Pressure: 2.33E-08 mmHg at 25°C.
Uses of [1,1'-Biphenyl]-4-methanol,α-phenyl-: It can react with 4-Phenyl-benzhydrol to produce 1-[a-(4-Biphenylyl)benzyl]imidazole-4,5-dicarbonitrile. This reaction will need reagent DEAD and Ph3P, and the menstruum tetrahydrofuran. The reaction time is 24 hours with ambient temperature, and the yield is about 96%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(c1ccccc1)c3ccc(c2ccccc2)cc3
(2)InChI: InChI=1/C19H16O/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19-20H
(3)InChIKey: WMFZVLIHQVUVGO-UHFFFAOYAA
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LC50 | inhalation | > 182mg/m3/4H (182mg/m3) | International Journal of Toxicology. Vol. 16(Suppl, | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | International Journal of Toxicology. Vol. 16(Suppl, |
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