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5556-07-0

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Basic Information
CAS No.: 5556-07-0
Name: 2-acetyl-3-hydroxythiophene
Article Data: 8
Molecular Structure:
Molecular Structure of 5556-07-0 (2-acetyl-3-hydroxythiophene)
Formula: C6H6O2S
Molecular Weight: 142.1756
Synonyms: Ketone,3-hydroxy-2-thienyl methyl (7CI,8CI);2-Acetyl-3-hydroxythiophene;3-Hydroxy-2-thienyl methyl ketone;Thioisomaltol;1-(3-hydroxythiophen-2-yl)ethanone;ethanone, 1-(3-hydroxy-2-thienyl)-;2-Acetyl-3-Hydroxythiophene;
Density: 1.306 g/cm3
Melting Point: 51.5-52.5℃
Boiling Point: 251.806 °C at 760 mmHg
Flash Point: 106.089 °C
PSA: 65.54000
LogP: 1.65630
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Specification

The CAS registry number of Ethanone,1-(3-hydroxy-2-thienyl)- is 5556-07-0. The IUPAC name is 1-(3-hydroxythiophen-2-yl)ethanone. In addition, the molecular formula is C6H6O2S and the molecular weight is 142.1756. It should be stored in a cool and dry place.

Physical properties about Ethanone,1-(3-hydroxy-2-thienyl)- are: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 167; (8)ACD/KOC (pH 7.4): 166; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 65.54Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 36.547 cm3; (15)Molar Volume: 108.873 cm3; (16)Polarizability: 14.488×10-24cm3; (17)Surface Tension: 50.777 dyne/cm; (18)Density: 1.306 g/cm3; (19)Flash Point: 106.089 °C; (20)Enthalpy of Vaporization: 50.891 kJ/mol; (21)Boiling Point: 251.806 °C at 760 mmHg; (22)Vapour Pressure: 0.013 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)c1sccc1O
(2)InChI: InChI=1/C6H6O2S/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3
(3)InChIKey: FWZMXOHXLLSSSL-UHFFFAOYAL