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58089-32-0

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Basic Information
CAS No.: 58089-32-0
Name: (1,3-BENZOXAZOL-2-YLTHIO)ACETIC ACID
Article Data: 9
Molecular Structure:
Molecular Structure of 58089-32-0 ((1,3-BENZOXAZOL-2-YLTHIO)ACETIC ACID)
Formula: C9H7NO3S
Molecular Weight: 209.225
Synonyms: (1, 3-Benzoxazol-2-ylsulfanyl)acetic acid;
Density: 1.48 g/cm3
Boiling Point: 399.4 °C at 760 mmHg
Flash Point: 195.3 °C
Hazard Symbols: IrritantXi
PSA: 88.63000
LogP: 2.00450
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    The Acetic acid, 2-(2-benzoxazolylthio)-, with the CAS registry number of 58089-32-0, is also known as (Benzooxazol-2-ylsulfanyl)-acetic acid. This chemical's molecular formula is C9H7NO3S and molecular weight is 209.22. What's more, its sy

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Specification

The Acetic acid, 2-(2-benzoxazolylthio)-, with the CAS registry number of 58089-32-0, is also known as (Benzooxazol-2-ylsulfanyl)-acetic acid. This chemical's molecular formula is C9H7NO3S and molecular weight is 209.22. What's more, its systematic name is called (1, 3-Benzoxazol-2-ylsulfanyl)acetic acid.

Physical properties about Acetic acid, 2-(2-benzoxazolylthio)- are: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.33; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 77.63 Å2; (11)Index of Refraction: 1.684; (12)Molar Refractivity: 53.51 cm3; (13)Molar Volume: 140.8 cm3; (14)Surface Tension: 74.6 dyne/cm; (15)Density: 1.48 g/cm3; (16)Flash Point: 195.3 °C; (17)Enthalpy of Vaporization: 68.56 kJ/mol; (18)Boiling Point: 399.4 °C at 760 mmHg; (19)Vapour Pressure: 4.28E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CSc1nc2ccccc2o1
(2) InChI: InChI=1/C9H7NO3S/c11-8(12)5-14-9-10-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H,11,12)
(3) InChIKey: MZIJIHZQKNAQBF-UHFFFAOYAI