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2442-31-1

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Basic Information
CAS No.: 2442-31-1
Name: 8-hydroxycoumarin
Article Data: 22
Molecular Structure:
Molecular Structure of 2442-31-1 (8-hydroxycoumarin)
Formula: C9H6O3
Molecular Weight: 162.145
Synonyms: Coumarin,8-hydroxy- (7CI,8CI);8-Hydroxycoumarin;
Density: 1.403 g/cm3
Boiling Point: 361.573 °C at 760 mmHg
Flash Point: 170.279 °C
PSA: 50.44000
LogP: 1.49860
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Specification

The 2H-1-Benzopyran-2-one,8-hydroxy-, with the CAS registry number 2442-31-1, is also known as 8-Hydroxycoumarin. This chemical's molecular formula is C9H6O3 and molecular weight is 162.14. What's more, its systematic name is called 8-Hydroxy-2H-chromen-2-one.

Physical properties about 2H-1-Benzopyran-2-one,8-hydroxy- are: (1)ACD/LogP: 0.753; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 2.19; (6)ACD/BCF (pH 7.4): 1.60; (7)ACD/KOC (pH 5.5): 60.93; (8)ACD/KOC (pH 7.4): 44.50; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 41.648 cm3; (15)Molar Volume: 115.527 cm3; (16)Polarizability: 16.511×10-24cm3; (17)Surface Tension: 59.497 dyne/cm; (18)Density: 1.403 g/cm3; (19)Flash Point: 170.279 °C; (20)Enthalpy of Vaporization: 63.133 kJ/mol; (21)Boiling Point: 361.573 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2Oc1c(O)cccc1\C=C\2
(2) InChI: InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H
(3) InChIKey: DPTUTXWBBUARQB-UHFFFAOYSA-N