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Basic Information
CAS No.: 822-54-8
Name: Isothiazole-4-carbaldehyde
Article Data: 7
Molecular Structure:
Molecular Structure of 822-54-8 (Isothiazole-4-carbaldehyde)
Formula: C4H3NOS
Molecular Weight: 113.14
Synonyms: 4-Isothiazolecarboxaldehyde
Density: 1.35 g/cm3
Boiling Point: 98.454 °C at 760 mmHg
Flash Point: 13.345 °C
PSA: 58.20000
LogP: 0.95560
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Specification

The 4-Isothiazolecarboxaldehyde, with the CAS registry number 822-54-8, has the molecular formula C4H3NOS. Its molecular weight is 113.1377. Moreover, its systematic name is isothiazole-4-carbaldehyde.

Other characteristics of the 4-Isothiazolecarboxaldehyde can be summarised as followings: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 58.2 Å2; (7)Index of Refraction: 1.621; (8)Molar Refractivity: 29.481 cm3; (9)Molar Volume: 83.803 cm3; (10)Polarizability: 11.687×10-24cm3; (11)Surface Tension: 56.384 dyne/cm; (12)Density: 1.35 g/cm3; (13)Flash Point: 13.345 °C; (14)Enthalpy of Vaporization: 33.787 kJ/mol; (15)Boiling Point: 98.454 °C at 760 mmHg; (16)Vapour Pressure: 39.936 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=Cc1csnc1
2.InChI: InChI=1/C4H3NOS/c6-2-4-1-5-7-3-4/h1-3H
3.InChIKey: UNRYEXYOMXENNP-UHFFFAOYAI