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14541-93-6

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Basic Information
CAS No.: 14541-93-6
Name: 6-NITRO-BENZOOXAZOLE-2-THIOL
Molecular Structure:
Molecular Structure of 14541-93-6 (6-NITRO-BENZOOXAZOLE-2-THIOL)
Formula: C7H4N2O3S
Molecular Weight: 196.186
Synonyms: 2-Benzoxazolethiol,6-nitro- (8CI);2-Benzoxazolinethione, 6-nitro- (6CI);2-Mercapto-6-nitrobenzoxazole;
Density: 1.65 g/cm3
Melting Point: 234-235 °C
Boiling Point: 337.4 °C at 760 mmHg
Flash Point: 157.9 °C
PSA: 110.65000
LogP: 2.54790
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Specification

The 2(3H)-Benzoxazolethione,6-nitro-, with the CAS registry number 14541-93-6, is also known as 2-Mercapto-6-nitrobenzoxazole. This chemical's molecular formula is C7H4N2O3S and molecular weight is 196.18. Its systematic name is called 6-nitro-1,3-benzoxazole-2(3H)-thione.

Physical properties of 2(3H)-Benzoxazolethione,6-nitro-: (1)ACD/LogP: 2.17; (2)ACD/LogD (pH 5.5): 2.17; (3)ACD/LogD (pH 7.4): 2.14; (4)ACD/BCF (pH 5.5): 26.12; (5)ACD/BCF (pH 7.4): 24.76; (6)ACD/KOC (pH 5.5): 359.56; (7)ACD/KOC (pH 7.4): 340.84; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.741; (12)Molar Refractivity: 47.86 cm3; (13)Molar Volume: 118.5 cm3; (14)Surface Tension: 89.5 dyne/cm; (15)Density: 1.65 g/cm3; (16)Flash Point: 157.9 °C; (17)Enthalpy of Vaporization: 58.07 kJ/mol; (18)Boiling Point: 337.4 °C at 760 mmHg; (19)Vapour Pressure: 0.000105 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc1c(OC(=S)N1)c2
(2)InChI: InChI=1/C7H4N2O3S/c10-9(11)4-1-2-5-6(3-4)12-7(13)8-5/h1-3H,(H,8,13)
(3)InChIKey: GCVNWXZRBBCASB-UHFFFAOYAP