3-Phenylbenzaldehyde

The CAS register number of 3-Phenylbenzaldehyde is 1204-60-0. It also can be called as (1,1'-Biphenyl)-3-carboxaldehyde and the IUPAC name about this chemical is 3-phenylbenzaldehyde. The molecular formula about this chemical is C₁₃H₁₀O and molecular weight is 182.22. It belongs to the API intermediates.

Physical properties about 3-Phenylbenzaldehyde are: (1)ACD/LogP: 3.68; (2)ACD/LogD (pH 5.5): 3.68; (3)ACD/LogD (pH 7.4): 3.68; (4)ACD/BCF (pH 5.5): 367.11; (5)ACD/BCF (pH 7.4): 367.11; (6)ACD/KOC (pH 5.5): 2384.98; (7)ACD/KOC (pH 7.4): 2384.98; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 17.07Ų; (11)Index of Refraction: 1.608; (12)Molar Refractivity: 57.59 cm³; (13)Molar Volume: 166.3 cm³; (14)Polarizability: 22.83x10^-24cm³; (15)Surface Tension: 42.8 dyne/cm; (16)Enthalpy of Vaporization: 57.41 kJ/mol; (17)Boiling Point: 331.4 °C at 760 mmHg; (18)Vapour Pressure: 0.000156 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-phenyl-5,6-dihydrobenzaldehyde. This reaction will need reagent2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and solvent CH₂Cl₂. The reaction time is 30 min. The yield is about 88 %.

Uses of 3-Phenylbenzaldehyde: it can be used to produce (3-biphenyl-3-yl-allyl)-dimethyl-amine with 2-dimethylaminoethyl triphenylphosphonium bromide at temperature of 0 - 60 ℃. This reaction will need reagent BuLi and solvent tetrahydrofuran, hexane. The yield is about 50%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc2cccc(c1ccccc1)c2
(2)InChI: InChI=1/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H
(3)InChIKey: KFKSIUOALVIACE-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H
(5)Std. InChIKey: KFKSIUOALVIACE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	unreported	> 1500mg/kg (1500mg/kg)		Farmaco, Edizione Scientifica. Vol. 19, Pg. 964, 1964.