15-(4-IODOPHENYL)PENTADECANOIC ACID

The CAS register number of Benzenepentadecanoicacid, 4-iodo- is 80479-93-2. It also can be called as omega-(p-Iodophenyl)pentadecanoic acid and the systematic name about this chemical is 15-(4-iodophenyl)pentadecanoic acid. The molecular formula about this chemical is C₂₁H₃₃IO₂ and molecular weight is 444.39.

Physical properties about Benzenepentadecanoicacid, 4-iodo- are: (1)ACD/LogP: 9.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.25; (4)ACD/LogD (pH 7.4): 6.45; (5)ACD/BCF (pH 5.5): 705293.81; (6)ACD/BCF (pH 7.4): 11314.67; (7)ACD/KOC (pH 5.5): 317365.16; (8)ACD/KOC (pH 7.4): 5091.33; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 26.3Ų; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 110.5 cm³; (15)Molar Volume: 353.5 cm³; (16)Polarizability: 43.8x10^-24cm³; (17)Surface Tension: 41.7 dyne/cm; (18)Enthalpy of Vaporization: 80.76 kJ/mol; (19)Boiling Point: 498.7 °C at 760 mmHg; (20)Vapour Pressure: 9.2E-11 mmHg at 25°C.

Preparation: this chemical can be prepared by methyl 15-(p-iodophenyl)pentadecanoate at heating. This reaction will need reagent 2 N NaOH. The reaction time is 2 hour(s). The yield is about 81%.

Uses of Benzenepentadecanoicacid, 4-iodo-: it can be used to produce 15-(para-[131I]-iodophenyl)-pentadecanoic acid at temperature of 170 ℃. This reaction will need reagent benzoic acid, 0.1 N aq. NaOH, Na<131>I and solvent ethanol.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1ccc(cc1)CCCCCCCCCCCCCCC(=O)O
(2)InChI: InChI=1/C21H33IO2/c22-20-17-15-19(16-18-20)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(23)24/h15-18H,1-14H2,(H,23,24)
(3)InChIKey: YAONEUNUMVOKNQ-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C21H33IO2/c22-20-17-15-19(16-18-20)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(23)24/h15-18H,1-14H2,(H,23,24)
(5)Std. InChIKey: YAONEUNUMVOKNQ-UHFFFAOYSA-N