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72138-73-9

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Basic Information
CAS No.: 72138-73-9
Name: [1,3]dioxolo[4,5-b]pyridine
Article Data: 4
Molecular Structure:
Molecular Structure of 72138-73-9 ([1,3]dioxolo[4,5-b]pyridine)
Formula: C6H5NO2
Molecular Weight: 123.111
Synonyms: 2,3-Methylenedioxypyridine;[1,3]dioxolo[4,5-b]pyridine;
Density: 1.312 g/cm3
Boiling Point: 207.427 °C at 760 mmHg
Flash Point: 74.813 °C
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Specification

The 1,3-Dioxolo[4,5-b]pyridine(9CI), with the CAS registry number 72138-73-9, has the systematic name and IUPAC name of [1,3]dioxolo[4,5-b]pyridine. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H5NO2.

The characteristics of 1,3-Dioxolo[4,5-b]pyridine(9CI) are as followings: (1)ACD/LogP: 0.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.023; (4)ACD/LogD (pH 7.4): 0.086; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.922; (8)ACD/KOC (pH 7.4): 26.509; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 31.35 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 30.505 cm3; (15)Molar Volume: 93.835 cm3; (16)Polarizability: 12.093×10-24cm3; (17)Surface Tension: 56.081 dyne/cm; (18)Density: 1.312 g/cm3; (19)Flash Point: 74.813 °C; (20)Enthalpy of Vaporization: 42.557 kJ/mol; (21)Boiling Point: 207.427 °C at 760 mmHg; (22)Vapour Pressure: 0.324 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc2c(nc1)OCO2
(2)InChI: InChI=1/C6H5NO2/c1-2-5-6(7-3-1)9-4-8-5/h1-3H,4H2
(3)InChIKey: YIIOTOBXQVQGSV-UHFFFAOYAO