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691888-17-2

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Basic Information
CAS No.: 691888-17-2
Name: 1-(7-IODO-BENZO[B]THIOPHEN-2-YL)-ETHANONE
Molecular Structure:
Molecular Structure of 691888-17-2 (1-(7-IODO-BENZO[B]THIOPHEN-2-YL)-ETHANONE)
Formula: C10H7IOS
Molecular Weight: 302.135
Synonyms: 1-(7-Iodo-1-benzothiophen-2-yl)ethanone;1-(7-Iodo-benzo[b]thiophen-2-yl)-ethanone;
Density: 1.813 g/cm3
Boiling Point: 382 °C at 760 mmHg
Flash Point: 184.8 °C
PSA: 45.31000
LogP: 3.70850
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  • Ethanone,1-(7-iodobenzo[b]thien-2-yl)-

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    1-(7-IODO-BENZO[B]THIOPHEN-4-YL)-ETHANONE

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Specification

The Ethanone,1-(7-iodobenzo[b]thien-2-yl)-, with the CAS registry number 691888-17-2, is also known as 1-(7-Iodo-benzo[b]thiophen-2-yl)-ethanone. This chemical's molecular formula is C10H7IOS and molecular weight is 302.13. What's more, its systematic name is 1-(7-iodo-1-benzothiophen-2-yl)ethanone. 

Physical properties of Ethanone,1-(7-iodobenzo[b]thien-2-yl)- are: (1)ACD/LogP: 4.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.86; (4)ACD/LogD (pH 7.4): 4.86; (5)ACD/BCF (pH 5.5): 2899.75; (6)ACD/BCF (pH 7.4): 2899.75; (7)ACD/KOC (pH 5.5): 10470.16; (8)ACD/KOC (pH 7.4): 10470.16; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.31 Å2; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 65.41 cm3; (15)Molar Volume: 166.6 cm3; (16)Polarizability: 25.93×10-24cm3; (17)Surface Tension: 55.6 dyne/cm; (18)Density: 1.813 g/cm3; (19)Flash Point: 184.8 °C; (20)Enthalpy of Vaporization: 63.04 kJ/mol; (21)Boiling Point: 382 °C at 760 mmHg; (22)Vapour Pressure: 4.87E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)c1cc2cccc(I)c2s1
(2)InChI: InChI=1S/C10H7IOS/c1-6(12)9-5-7-3-2-4-8(11)10(7)13-9/h2-5H,1H3
(3)InChIKey: HIWBWYKTZIBBTF-UHFFFAOYSA-N