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1150618-25-9

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Basic Information
CAS No.: 1150618-25-9
Name: 6-(Hydroxymethyl)isoquinolin-1(2H)-one
Molecular Structure:
Molecular Structure of 1150618-25-9 (6-(Hydroxymethyl)isoquinolin-1(2H)-one)
Formula: C10H9NO2
Molecular Weight: 175.184
Synonyms: 6-(Hydroxymethyl)-2-hydroisoquinolin-1-one;
Density: 1.289 g/cm3
Boiling Point: 500.149 °C at 760 mmHg
Flash Point: 256.281 °C
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Specification

The CAS registry number of 6-(Hydroxymethyl)isoquinolin-1(2H)-one is 1150618-25-9. This chemical is also known as 6-(Hydroxymethyl)-2-hydroisoquinolin-1-one. The molecular formula of it is C10H9NO2 and molecular weight is 175.184. Its systematic name is called 6-(hydroxymethyl)-2H-isoquinolin-1-one.

Physical properties about this chemical are: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.448; (4)ACD/LogD (pH 7.4): 1.448; (5)ACD/BCF (pH 5.5): 7.42; (6)ACD/BCF (pH 7.4): 7.42; (7)ACD/KOC (pH 5.5): 146.108; (8)ACD/KOC (pH 7.4): 146.107; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 47.961 cm3; (14)Molar Volume: 135.903 cm3; (15)Surface Tension: 54.257 dyne/cm; (16)Density: 1.289 g/cm3; (17)Flash Point: 256.281 °C; (18)Enthalpy of Vaporization: 80.949 kJ/mol; (19)Boiling Point: 500.149 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc[nH]c2=O)cc1CO
(2)InChI: InChI=1/C10H9NO2/c12-6-7-1-2-9-8(5-7)3-4-11-10(9)13/h1-5,12H,6H2,(H,11,13)
(3)InChIKey: FKFXUWDUOXXNQC-UHFFFAOYAQ