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6-Benzoxazolecarboxylicacid, 2,3-dihydro-2-thioxo-, methyl ester (72752-81-9)

Identification
Name:6-Benzoxazolecarboxylicacid, 2,3-dihydro-2-thioxo-, methyl ester
Synonyms:2-Mercapto-6-methoxycarbonylbenzoxazole;Methyl 2-thioxo-2,3-dihydrobenzo[d]oxazole-6-carboxylate;
CAS:72752-81-9
Molecular Formula: C9H7NO3S
Molecular Weight: 0
InChI: InChI=1/C9H7NO3S/c1-12-8(11)5-2-3-6-7(4-5)13-9(14)10-6/h2-4H,1H3,(H,10,14)
Molecular Structure: (C9H7NO3S) 2-Mercapto-6-methoxycarbonylbenzoxazole;Methyl 2-thioxo-2,3-dihydrobenzo[d]oxazole-6-carboxylate;
Properties
Density:1.394 g/cm3
Refractive index:1.645
Specification:

The 2-Mercaptobenzooxazole-6-carboxylic acid methyl ester is an organic compound with the formula C9H7NO3S. The IUPAC name of this chemical is methyl 2-sulfanylidene-3H-1,3-benzoxazole-6-carboxylate. With the CAS registry number 72752-81-9, it is also named as 6-benzoxazolecarboxylic acid, 2-mercapto-, methyl ester. 

The other characteristics of 2-Mercaptobenzooxazole-6-carboxylic acid methyl ester can be summarized as: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.4; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.46; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.645; (13)Molar Refractivity: 54.43 cm3; (14)Molar Volume: 150 cm3; (15)Polarizability: 21.57×10-24 cm3; (16)Surface Tension: 57.1 dyne/cm; (17)Enthalpy of Vaporization: 57.29 kJ/mol; (18)Vapour Pressure: 0.000168 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 4; (21)Exact Mass: 209.014664; (22)MonoIsotopic Mass: 209.014664; (23)Topological Polar Surface Area: 79.6; (24)Heavy Atom Count: 14; (25)Complexity: 269.

People can use the following data to convert to the molecule structure.
1. SMILES:COC(=O)c1ccc2c(c1)oc(n2)S
2. InChI:InChI=1/C9H7NO3S/c1-12-8(11)5-2-3-6-7(4-5)13-9(14)10-6/h2-4H,1H3,(H,10,14) 
3. InChIKey:FMCZQIFKXIGAFL-UHFFFAOYAR
4. Std. InChI:InChI=1S/C9H7NO3S/c1-12-8(11)5-2-3-6-7(4-5)13-9(14)10-6/h2-4H,1H3,(H,10,14)
5. Std. InChIKey:FMCZQIFKXIGAFL-UHFFFAOYSA-N

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