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60451-92-5

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Basic Information
CAS No.: 60451-92-5
Name: 17-IODOHEPTADECANOIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 60451-92-5 (17-IODOHEPTADECANOIC ACID)
Formula: C17H33IO2
Molecular Weight: 396.352
Synonyms: 17-Iodoheptadecanoicacid;w-Iodoheptadecanoic acid;
Density: 1.228 g/cm3
Melting Point: 82-84°C
Boiling Point: 451.3 °C at 760 mmHg
Flash Point: 226.7 °C
Hazard Symbols: IrritantXi
PSA: 37.30000
LogP: 6.35750
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Specification

This chemical is called Heptadecanoic acid, 17-iodo-, and its systematic name is 17-iodoheptadecanoic acid. With the molecular formula of C17H33IO2, its molecular weight is 396.35. The CAS registry number of this chemical is 60451-92-5.

Other characteristics of the Heptadecanoic acid, 17-iodo- can be summarised as followings: (1)ACD/LogP: 7.90; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.1; (4)ACD/LogD (pH 7.4): 5.3; (5)ACD/BCF (pH 5.5): 94183.27; (6)ACD/BCF (pH 7.4): 1510.93; (7)ACD/KOC (pH 5.5): 75106.34; (8)ACD/KOC (pH 7.4): 1204.89; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 95.34 cm3; (15)Molar Volume: 322.6 cm3; (16)Polarizability: 37.79×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Density: 1.228 g/cm3; (19)Flash Point: 226.7 °C; (20)Enthalpy of Vaporization: 77.85 kJ/mol; (21)Boiling Point: 451.3 °C at 760 mmHg; (22)Vapour Pressure: 2.11E-09 mmHg at 25°C.

Uses of this chemical: The Heptadecanoic acid, 17-iodo- could react with ethynyllithium; compound with ethane-1,2-diamine (1:1), and obtain the 18-nonadecynoic acid. This reaction needs the solvent of hexamethylphosphoric acid triamide. The yield is 85 %. In addition, this reaction should be taken for 30 minutes at 0 °C.

You can still convert the following datas into molecular structure: 
1.SMILES: ICCCCCCCCCCCCCCCCC(=O)O
2.InChI: InChI=1/C17H33IO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h1-16H2,(H,19,20)
3.InChIKey: UBQLJCFBCITRNR-UHFFFAOYAO