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90097-45-3

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Basic Information
CAS No.: 90097-45-3
Name: 3-HYDROXYMETHYL-1H-QUINOLIN-2-ONE
Article Data: 4
Molecular Structure:
Molecular Structure of 90097-45-3 (3-HYDROXYMETHYL-1H-QUINOLIN-2-ONE)
Formula: C10H9NO2
Molecular Weight: 175.187
Synonyms: 3-Hydroxymethyl-2(1H)-quinolinone;
Density: 1.263 g/cm3
Melting Point: 200°C
Boiling Point: 438.8 °C at 760 mmHg
Flash Point: 219.2 °C
Hazard Symbols: IrritantXi
PSA: 53.09000
LogP: 1.02040
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Specification

The 2(1H)-Quinolinone,3-(hydroxymethyl)-, with CAS registry number 90097-45-3, has the systematic name of 3-(hydroxymethyl)quinolin-2(1H)-one. And its IUPAC name is 3-(hydroxymethyl)-1H-quinolin-2-one. What's more, the chemical formula of this chemical is C10H9NO2.

Physical properties of 2(1H)-Quinolinone,3-(hydroxymethyl)-: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.53; (6)ACD/BCF (pH 7.4): 9.53; (7)ACD/KOC (pH 5.5): 174.82; (8)ACD/KOC (pH 7.4): 174.8; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 47.73 cm3; (15)Molar Volume: 138.6 cm3; (16)Polarizability: 18.92×10-24cm3; (17)Surface Tension: 49 dyne/cm; (18)Enthalpy of Vaporization: 73.32 kJ/mol; (19)Vapour Pressure: 1.79E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/C(=C\c1c(cccc1)N2)CO
(2)InChI: InChI=1/C10H9NO2/c12-6-8-5-7-3-1-2-4-9(7)11-10(8)13/h1-5,12H,6H2,(H,11,13)
(3)InChIKey: VHJYMYGHHCHEDA-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H9NO2/c12-6-8-5-7-3-1-2-4-9(7)11-10(8)13/h1-5,12H,6H2,(H,11,13)
(5)Std. InChIKey: VHJYMYGHHCHEDA-UHFFFAOYSA-N